PX3

5-[[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl-prop-2-enyl-amino]methyl]-1,3-benzodioxole-4-carboxylic acid

Created:	2012-11-21
Last modified:	2014-09-05

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1 entries where PX3 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	64
Chiral Atom Count	0
Bond Count	67
Aromatic Bond Count	18

2D diagram of PX3

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Chemical Component Summary
Name	5-[[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl-prop-2-enyl-amino]methyl]-1,3-benzodioxole-4-carboxylic acid
Systematic Name (OpenEye OEToolkits)	5-[[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl-prop-2-enyl-amino]methyl]-1,3-benzodioxole-4-carboxylic acid
Formula	C₂₈ H₂₈ N₂ O₆
Molecular Weight	488.532
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NCc1ccc(OC)cc1)c2ccccc2CN(C/C=C)Cc3ccc4OCOc4c3C(=O)O
SMILES	CACTVS	3.385	COc1ccc(CNC(=O)c2ccccc2CN(CC=C)Cc3ccc4OCOc4c3C(O)=O)cc1
SMILES	OpenEye OEToolkits	1.9.2	COc1ccc(cc1)CNC(=O)c2ccccc2CN(CC=C)Cc3ccc4c(c3C(=O)O)OCO4
Canonical SMILES	CACTVS	3.385	COc1ccc(CNC(=O)c2ccccc2CN(CC=C)Cc3ccc4OCOc4c3C(O)=O)cc1
Canonical SMILES	OpenEye OEToolkits	1.9.2	COc1ccc(cc1)CNC(=O)c2ccccc2CN(CC=C)Cc3ccc4c(c3C(=O)O)OCO4
InChI	InChI	1.03	InChI=1S/C28H28N2O6/c1-3-14-30(17-21-10-13-24-26(36-18-35-24)25(21)28(32)33)16-20-6-4-5-7-23(20)27(31)29-15-19-8-11-22(34-2)12-9-19/h3-13H,1,14-18H2,2H3,(H,29,31)(H,32,33)
InChIKey	InChI	1.03	WRLIFDLBMCTVHJ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	70678408

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