2-[[2-[4-[4-[4-[(2-fluorobenzoyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid

C34H31FN2O6 — CID 20601817

IUPAC2-[[2-[4-[4-[4-[(2-fluorobenzoyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid
SMILESO=C(Cc1ccc(Oc2ccc(OC3CCC(NC(=O)c4ccccc4F)CC3)cc2)cc1)Nc1ccccc1C(=O)O
InChIInChI=1S/C34H31FN2O6/c35-30-7-3-1-5-28(30)33(39)36-23-11-15-25(16-12-23)43-27-19-17-26(18-20-27)42-24-13-9-22(10-14-24)21-32(38)37-31-8-4-2-6-29(31)34(40)41/h1-10,13-14,17-20,23,25H,11-12,15-16,21H2,(H,36,39)(H,37,38)(H,40,41)
InChIKeyFJTANMHWFPWLOU-UHFFFAOYSA-N
MW582.63 g/mol
LogP6.62
Rot. Bonds10

About 2-[[2-[4-[4-[4-[(2-fluorobenzoyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid

2-[[2-[4-[4-[4-[(2-fluorobenzoyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid (PubChem CID 20601817) has the molecular formula C34H31FN2O6 and a molecular weight of 582.63 g/mol. Its IUPAC name is 2-[[2-[4-[4-[4-[(2-fluorobenzoyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-[4-[4-[4-[(2-fluorobenzoyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid
PubChem CID20601817
Molecular FormulaC34H31FN2O6
Molecular Weight582.63 g/mol
Exact Mass582.22
IUPAC Name2-[[2-[4-[4-[4-[(2-fluorobenzoyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid
SMILESO=C(Cc1ccc(Oc2ccc(OC3CCC(NC(=O)c4ccccc4F)CC3)cc2)cc1)Nc1ccccc1C(=O)O
InChIInChI=1S/C34H31FN2O6/c35-30-7-3-1-5-28(30)33(39)36-23-11-15-25(16-12-23)43-27-19-17-26(18-20-27)42-24-13-9-22(10-14-24)21-32(38)37-31-8-4-2-6-29(31)34(40)41/h1-10,13-14,17-20,23,25H,11-12,15-16,21H2,(H,36,39)(H,37,38)(H,40,41)
InChIKeyFJTANMHWFPWLOU-UHFFFAOYSA-N
XLogP6.62
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.63
LogP ≤ 56.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[4-[4-[(2-fluorobenzoyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid?
The IUPAC name of 2-[[2-[4-[4-[4-[(2-fluorobenzoyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid (CID 20601817) is 2-[[2-[4-[4-[4-[(2-fluorobenzoyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-[4-[4-[4-[(2-fluorobenzoyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-[4-[4-[4-[(2-fluorobenzoyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid is O=C(Cc1ccc(Oc2ccc(OC3CCC(NC(=O)c4ccccc4F)CC3)cc2)cc1)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[2-[4-[4-[4-[(2-fluorobenzoyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid?
The InChIKey is FJTANMHWFPWLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31FN2O6/c35-30-7-3-1-5-28(30)33(39)36-23-11-15-25(16-12-23)43-27-19-17-26(18-20-27)42-24-13-9-22(10-14-24)21-32(38)37-31-8-4-2-6-29(31)34(40)41/h1-10,13-14,17-20,23,25H,11-12,15-16,21H2,(H,36,39)(H,37,38)(H,40,41).
What are the key properties of 2-[[2-[4-[4-[4-[(2-fluorobenzoyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid?
2-[[2-[4-[4-[4-[(2-fluorobenzoyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid has a molecular weight of 582.63 g/mol, XLogP of 6.62, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[4-[4-[(2-fluorobenzoyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 20601817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).