7V4

6-[2-({[4-(furan-3-yl)benzene-1-carbonyl](propan-2-yl)amino}methyl)phenoxy]hexanoic acid

Created:	2016-12-06
Last modified:	2017-03-22

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1 entries where 7V4 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	64
Chiral Atom Count	0
Bond Count	66
Aromatic Bond Count	17

2D diagram of 7V4

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Chemical Component Summary
Name	6-[2-({[4-(furan-3-yl)benzene-1-carbonyl](propan-2-yl)amino}methyl)phenoxy]hexanoic acid
Systematic Name (OpenEye OEToolkits)	6-[2-[[[4-(furan-3-yl)phenyl]carbonyl-propan-2-yl-amino]methyl]phenoxy]hexanoic acid
Formula	C₂₇ H₃₁ N O₅
Molecular Weight	449.539
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c3c(CN(C(C)C)C(c1ccc(cc1)c2ccoc2)=O)c(ccc3)OCCCCCC(O)=O
SMILES	CACTVS	3.385	CC(C)N(Cc1ccccc1OCCCCCC(O)=O)C(=O)c2ccc(cc2)c3cocc3
SMILES	OpenEye OEToolkits	2.0.6	CC(C)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c2ccc(cc2)c3ccoc3
Canonical SMILES	CACTVS	3.385	CC(C)N(Cc1ccccc1OCCCCCC(O)=O)C(=O)c2ccc(cc2)c3cocc3
Canonical SMILES	OpenEye OEToolkits	2.0.6	CC(C)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c2ccc(cc2)c3ccoc3
InChI	InChI	1.03	InChI=1S/C27H31NO5/c1-20(2)28(27(31)22-13-11-21(12-14-22)24-15-17-32-19-24)18-23-8-5-6-9-25(23)33-16-7-3-4-10-26(29)30/h5-6,8-9,11-15,17,19-20H,3-4,7,10,16,18H2,1-2H3,(H,29,30)
InChIKey	InChI	1.03	DGPIPSKFOSWTSM-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	86280885

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