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

C35H32N2O8 — CID 20601867

IUPAC2-[[2-[4-[4-[4-[(4-carboxybenzoyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid
SMILESO=C(Cc1ccc(Oc2ccc(OC3CCC(NC(=O)c4ccc(C(=O)O)cc4)CC3)cc2)cc1)Nc1ccccc1C(=O)O
InChIInChI=1S/C35H32N2O8/c38-32(37-31-4-2-1-3-30(31)35(42)43)21-22-5-13-26(14-6-22)44-28-17-19-29(20-18-28)45-27-15-11-25(12-16-27)36-33(39)23-7-9-24(10-8-23)34(40)41/h1-10,13-14,17-20,25,27H,11-12,15-16,21H2,(H,36,39)(H,37,38)(H,40,41)(H,42,43)
InChIKeyFHLOGTNWLUPTFK-UHFFFAOYSA-N
MW608.65 g/mol
LogP6.18
Rot. Bonds11

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

2-[[2-[4-[4-[4-[(4-carboxybenzoyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid (PubChem CID 20601867) has the molecular formula C35H32N2O8 and a molecular weight of 608.65 g/mol. Its IUPAC name is 2-[[2-[4-[4-[4-[(4-carboxybenzoyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-[4-[4-[4-[(4-carboxybenzoyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid
PubChem CID20601867
Molecular FormulaC35H32N2O8
Molecular Weight608.65 g/mol
Exact Mass608.22
IUPAC Name2-[[2-[4-[4-[4-[(4-carboxybenzoyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid
SMILESO=C(Cc1ccc(Oc2ccc(OC3CCC(NC(=O)c4ccc(C(=O)O)cc4)CC3)cc2)cc1)Nc1ccccc1C(=O)O
InChIInChI=1S/C35H32N2O8/c38-32(37-31-4-2-1-3-30(31)35(42)43)21-22-5-13-26(14-6-22)44-28-17-19-29(20-18-28)45-27-15-11-25(12-16-27)36-33(39)23-7-9-24(10-8-23)34(40)41/h1-10,13-14,17-20,25,27H,11-12,15-16,21H2,(H,36,39)(H,37,38)(H,40,41)(H,42,43)
InChIKeyFHLOGTNWLUPTFK-UHFFFAOYSA-N
XLogP6.18
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.65
LogP ≤ 56.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[4-[4-[4-[(4-carboxybenzoyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-[4-[4-[4-[(3,4-dichlorofuran-2-carbonyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid
CID 20601834
2-[[2-[4-[4-[4-(butoxycarbonylamino)cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid
CID 20601909
2-[[2-[4-[4-[4-[(4-methylphenyl)carbamoylamino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid
CID 20601943
2-[[2-[6-[4-[4-[(6-chloropyridine-3-carbonyl)amino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid
CID 20602270
2-[[2-[4-(4-piperidin-4-yloxyphenoxy)phenyl]acetyl]amino]benzoic acid
CID 22484932
2-[[2-[4-[4-[4-(propylsulfonylamino)cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid
CID 20601942
2-[[2-[4-[4-(5-methoxycyclooctyl)oxyphenoxy]phenyl]acetyl]amino]benzoic acid
CID 20781005
2-[[2-[6-[4-[4-(1,3-benzodioxole-5-carbonylamino)cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid
CID 20602274
2-[[2-[6-[4-[4-[(2-methylbenzoyl)amino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid
CID 20602196
2-[[2-[6-[4-[4-[[3-(trifluoromethoxy)benzoyl]amino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid
CID 20602231
2-[[2-[4-[6-(4-aminocyclohexyl)oxynaphthalen-2-yl]oxyphenyl]acetyl]amino]benzoic acid
CID 22484871
2-[[4-[4-[4-[(4-bromophenyl)carbamoylamino]cyclohexyl]oxyphenoxy]benzoyl]amino]benzoic acid
CID 20602523

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[4-[4-[(4-carboxybenzoyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid?
The IUPAC name of 2-[[2-[4-[4-[4-[(4-carboxybenzoyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid (CID 20601867) is 2-[[2-[4-[4-[4-[(4-carboxybenzoyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-[4-[4-[4-[(4-carboxybenzoyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-[4-[4-[4-[(4-carboxybenzoyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid is O=C(Cc1ccc(Oc2ccc(OC3CCC(NC(=O)c4ccc(C(=O)O)cc4)CC3)cc2)cc1)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[2-[4-[4-[4-[(4-carboxybenzoyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid?
The InChIKey is FHLOGTNWLUPTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N2O8/c38-32(37-31-4-2-1-3-30(31)35(42)43)21-22-5-13-26(14-6-22)44-28-17-19-29(20-18-28)45-27-15-11-25(12-16-27)36-33(39)23-7-9-24(10-8-23)34(40)41/h1-10,13-14,17-20,25,27H,11-12,15-16,21H2,(H,36,39)(H,37,38)(H,40,41)(H,42,43).
What are the key properties of 2-[[2-[4-[4-[4-[(4-carboxybenzoyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid?
2-[[2-[4-[4-[4-[(4-carboxybenzoyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid has a molecular weight of 608.65 g/mol, XLogP of 6.18, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[4-[4-[(4-carboxybenzoyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 20601867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).