2-[[2-[4-[6-[4-[(2-chloro-6-methylpyridine-4-carbonyl)amino]cyclohexyl]oxynaphthalen-2-yl]oxyphenyl]acetyl]amino]benzoic acid

C38H34ClN3O6 — CID 20601970

IUPAC2-[[2-[4-[6-[4-[(2-chloro-6-methylpyridine-4-carbonyl)amino]cyclohexyl]oxynaphthalen-2-yl]oxyphenyl]acetyl]amino]benzoic acid
SMILESCc1cc(C(=O)NC2CCC(Oc3ccc4cc(Oc5ccc(CC(=O)Nc6ccccc6C(=O)O)cc5)ccc4c3)CC2)cc(Cl)n1
InChIInChI=1S/C38H34ClN3O6/c1-23-18-27(22-35(39)40-23)37(44)41-28-10-16-30(17-11-28)48-32-15-9-25-20-31(14-8-26(25)21-32)47-29-12-6-24(7-13-29)19-36(43)42-34-5-3-2-4-33(34)38(45)46/h2-9,12-15,18,20-22,28,30H,10-11,16-17,19H2,1H3,(H,41,44)(H,42,43)(H,45,46)
InChIKeyFPPAXBISBAYYKF-UHFFFAOYSA-N
MW664.16 g/mol
LogP7.99
Rot. Bonds10

About 2-[[2-[4-[6-[4-[(2-chloro-6-methylpyridine-4-carbonyl)amino]cyclohexyl]oxynaphthalen-2-yl]oxyphenyl]acetyl]amino]benzoic acid

2-[[2-[4-[6-[4-[(2-chloro-6-methylpyridine-4-carbonyl)amino]cyclohexyl]oxynaphthalen-2-yl]oxyphenyl]acetyl]amino]benzoic acid (PubChem CID 20601970) has the molecular formula C38H34ClN3O6 and a molecular weight of 664.16 g/mol. Its IUPAC name is 2-[[2-[4-[6-[4-[(2-chloro-6-methylpyridine-4-carbonyl)amino]cyclohexyl]oxynaphthalen-2-yl]oxyphenyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-[4-[6-[4-[(2-chloro-6-methylpyridine-4-carbonyl)amino]cyclohexyl]oxynaphthalen-2-yl]oxyphenyl]acetyl]amino]benzoic acid
PubChem CID20601970
Molecular FormulaC38H34ClN3O6
Molecular Weight664.16 g/mol
Exact Mass663.21
IUPAC Name2-[[2-[4-[6-[4-[(2-chloro-6-methylpyridine-4-carbonyl)amino]cyclohexyl]oxynaphthalen-2-yl]oxyphenyl]acetyl]amino]benzoic acid
SMILESCc1cc(C(=O)NC2CCC(Oc3ccc4cc(Oc5ccc(CC(=O)Nc6ccccc6C(=O)O)cc5)ccc4c3)CC2)cc(Cl)n1
InChIInChI=1S/C38H34ClN3O6/c1-23-18-27(22-35(39)40-23)37(44)41-28-10-16-30(17-11-28)48-32-15-9-25-20-31(14-8-26(25)21-32)47-29-12-6-24(7-13-29)19-36(43)42-34-5-3-2-4-33(34)38(45)46/h2-9,12-15,18,20-22,28,30H,10-11,16-17,19H2,1H3,(H,41,44)(H,42,43)(H,45,46)
InChIKeyFPPAXBISBAYYKF-UHFFFAOYSA-N
XLogP7.99
TPSA126.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.16
LogP ≤ 57.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-[[2-[4-[6-[4-[(2-chloro-6-methylpyridine-4-carbonyl)amino]cyclohexyl]oxynaphthalen-2-yl]oxyphenyl]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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[6-[4-[(2-chloro-6-methylpyridine-4-carbonyl)amino]cyclohexyl]oxynaphthalen-2-yl]oxyphenyl]acetyl]amino]benzoic acid?
The IUPAC name of 2-[[2-[4-[6-[4-[(2-chloro-6-methylpyridine-4-carbonyl)amino]cyclohexyl]oxynaphthalen-2-yl]oxyphenyl]acetyl]amino]benzoic acid (CID 20601970) is 2-[[2-[4-[6-[4-[(2-chloro-6-methylpyridine-4-carbonyl)amino]cyclohexyl]oxynaphthalen-2-yl]oxyphenyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-[4-[6-[4-[(2-chloro-6-methylpyridine-4-carbonyl)amino]cyclohexyl]oxynaphthalen-2-yl]oxyphenyl]acetyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-[4-[6-[4-[(2-chloro-6-methylpyridine-4-carbonyl)amino]cyclohexyl]oxynaphthalen-2-yl]oxyphenyl]acetyl]amino]benzoic acid is Cc1cc(C(=O)NC2CCC(Oc3ccc4cc(Oc5ccc(CC(=O)Nc6ccccc6C(=O)O)cc5)ccc4c3)CC2)cc(Cl)n1.
What is the InChIKey of 2-[[2-[4-[6-[4-[(2-chloro-6-methylpyridine-4-carbonyl)amino]cyclohexyl]oxynaphthalen-2-yl]oxyphenyl]acetyl]amino]benzoic acid?
The InChIKey is FPPAXBISBAYYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34ClN3O6/c1-23-18-27(22-35(39)40-23)37(44)41-28-10-16-30(17-11-28)48-32-15-9-25-20-31(14-8-26(25)21-32)47-29-12-6-24(7-13-29)19-36(43)42-34-5-3-2-4-33(34)38(45)46/h2-9,12-15,18,20-22,28,30H,10-11,16-17,19H2,1H3,(H,41,44)(H,42,43)(H,45,46).
What are the key properties of 2-[[2-[4-[6-[4-[(2-chloro-6-methylpyridine-4-carbonyl)amino]cyclohexyl]oxynaphthalen-2-yl]oxyphenyl]acetyl]amino]benzoic acid?
2-[[2-[4-[6-[4-[(2-chloro-6-methylpyridine-4-carbonyl)amino]cyclohexyl]oxynaphthalen-2-yl]oxyphenyl]acetyl]amino]benzoic acid has a molecular weight of 664.16 g/mol, XLogP of 7.99, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[6-[4-[(2-chloro-6-methylpyridine-4-carbonyl)amino]cyclohexyl]oxynaphthalen-2-yl]oxyphenyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 20601970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).