2-[[2-[4-[4-[4-(pyridine-3-carbonylamino)cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid

C33H31N3O6 — CID 20601945

IUPAC2-[[2-[4-[4-[4-(pyridine-3-carbonylamino)cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid
SMILESO=C(Cc1ccc(Oc2ccc(OC3CCC(NC(=O)c4cccnc4)CC3)cc2)cc1)Nc1ccccc1C(=O)O
InChIInChI=1S/C33H31N3O6/c37-31(36-30-6-2-1-5-29(30)33(39)40)20-22-7-11-25(12-8-22)41-27-15-17-28(18-16-27)42-26-13-9-24(10-14-26)35-32(38)23-4-3-19-34-21-23/h1-8,11-12,15-19,21,24,26H,9-10,13-14,20H2,(H,35,38)(H,36,37)(H,39,40)
InChIKeyIZJUHPSKUVZFTB-UHFFFAOYSA-N
MW565.63 g/mol
LogP5.87
Rot. Bonds10

About 2-[[2-[4-[4-[4-(pyridine-3-carbonylamino)cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid

2-[[2-[4-[4-[4-(pyridine-3-carbonylamino)cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid (PubChem CID 20601945) has the molecular formula C33H31N3O6 and a molecular weight of 565.63 g/mol. Its IUPAC name is 2-[[2-[4-[4-[4-(pyridine-3-carbonylamino)cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-[4-[4-[4-(pyridine-3-carbonylamino)cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid
PubChem CID20601945
Molecular FormulaC33H31N3O6
Molecular Weight565.63 g/mol
Exact Mass565.22
IUPAC Name2-[[2-[4-[4-[4-(pyridine-3-carbonylamino)cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid
SMILESO=C(Cc1ccc(Oc2ccc(OC3CCC(NC(=O)c4cccnc4)CC3)cc2)cc1)Nc1ccccc1C(=O)O
InChIInChI=1S/C33H31N3O6/c37-31(36-30-6-2-1-5-29(30)33(39)40)20-22-7-11-25(12-8-22)41-27-15-17-28(18-16-27)42-26-13-9-24(10-14-26)35-32(38)23-4-3-19-34-21-23/h1-8,11-12,15-19,21,24,26H,9-10,13-14,20H2,(H,35,38)(H,36,37)(H,39,40)
InChIKeyIZJUHPSKUVZFTB-UHFFFAOYSA-N
XLogP5.87
TPSA126.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.63
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[4-[4-[4-(pyridine-3-carbonylamino)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

YM-244769
CID 11442117
3-[4-[2-(5-Methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[2-(pyridine-3-carbonyl)anilino]propanoic acid
CID 21700407
3-[4-[2-(5-Methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[2-(pyridine-4-carbonyl)anilino]propanoic acid
CID 21700419
(3-Phenoxybenzoylamino)benzoic acid deriv., 24b
CID 11464013
hnpsPLA2-IIa Inhibitor, 2f
CID 57339609
2-pyridylmethyl N-[2-[[(1S,3S,4S)-1-benzyl-3-hydroxy-4-[(3-hydroxybenzoyl)amino]-5-phenyl-pentyl]carbamoyl]phenyl]carbamate
CID 471263
(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-pyridin-4-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 10392711
2-[3-(Pyridin-4-yloxy)benzoylamino]benzoic acid
CID 11209825
2-pyridylmethyl N-[2-[[(1S,2S,4S)-1-benzyl-2-hydroxy-4-[(3-hydroxybenzoyl)amino]-5-phenyl-pentyl]carbamoyl]phenyl]carbamate
CID 471255
Ethyl 2-{3-[(4-phenoxyanilino)carbonyl]-2-pyridinyl}acetate
CID 1489853
2-[(4-prop-2-enoxybenzoyl)amino]-N-(pyridin-3-ylmethyl)benzamide
CID 6471437
(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propanoic acid
CID 10648889

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[4-[4-(pyridine-3-carbonylamino)cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid?
The IUPAC name of 2-[[2-[4-[4-[4-(pyridine-3-carbonylamino)cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid (CID 20601945) is 2-[[2-[4-[4-[4-(pyridine-3-carbonylamino)cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-[4-[4-[4-(pyridine-3-carbonylamino)cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-[4-[4-[4-(pyridine-3-carbonylamino)cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid is O=C(Cc1ccc(Oc2ccc(OC3CCC(NC(=O)c4cccnc4)CC3)cc2)cc1)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[2-[4-[4-[4-(pyridine-3-carbonylamino)cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid?
The InChIKey is IZJUHPSKUVZFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O6/c37-31(36-30-6-2-1-5-29(30)33(39)40)20-22-7-11-25(12-8-22)41-27-15-17-28(18-16-27)42-26-13-9-24(10-14-26)35-32(38)23-4-3-19-34-21-23/h1-8,11-12,15-19,21,24,26H,9-10,13-14,20H2,(H,35,38)(H,36,37)(H,39,40).
What are the key properties of 2-[[2-[4-[4-[4-(pyridine-3-carbonylamino)cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid?
2-[[2-[4-[4-[4-(pyridine-3-carbonylamino)cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid has a molecular weight of 565.63 g/mol, XLogP of 5.87, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[4-[4-(pyridine-3-carbonylamino)cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 20601945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).