2-[(3E,5Z)-6-chloro-3-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)hexa-1,3,5-trien-2-yl]-5-(1-cyclohexylbutylcarbamoyl)cyclohexa-1,5-diene-1-carboxylic acid

C32H37ClFN3O4 — CID 155004103

IUPAC2-[(3E,5Z)-6-chloro-3-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)hexa-1,3,5-trien-2-yl]-5-(1-cyclohexylbutylcarbamoyl)cyclohexa-1,5-diene-1-carboxylic acid
SMILESC=C(C1=C(C(=O)O)C=C(C(=O)NC(CCC)C2CCCCC2)CC1)/C(=C\C=C/Cl)c1nc2cc(OC)c(F)cc2[nH]1
InChIInChI=1S/C32H37ClFN3O4/c1-4-9-26(20-10-6-5-7-11-20)37-31(38)21-13-14-22(24(16-21)32(39)40)19(2)23(12-8-15-33)30-35-27-17-25(34)29(41-3)18-28(27)36-30/h8,12,15-18,20,26H,2,4-7,9-11,13-14H2,1,3H3,(H,35,36)(H,37,38)(H,39,40)/b15-8-,23-12+
InChIKeyIQGFVFQDIOSLND-ALBKFLLMSA-N
MW582.12 g/mol
LogP7.37
Rot. Bonds11

About 2-[(3E,5Z)-6-chloro-3-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)hexa-1,3,5-trien-2-yl]-5-(1-cyclohexylbutylcarbamoyl)cyclohexa-1,5-diene-1-carboxylic acid

2-[(3E,5Z)-6-chloro-3-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)hexa-1,3,5-trien-2-yl]-5-(1-cyclohexylbutylcarbamoyl)cyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 155004103) has the molecular formula C32H37ClFN3O4 and a molecular weight of 582.12 g/mol. Its IUPAC name is 2-[(3E,5Z)-6-chloro-3-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)hexa-1,3,5-trien-2-yl]-5-(1-cyclohexylbutylcarbamoyl)cyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name2-[(3E,5Z)-6-chloro-3-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)hexa-1,3,5-trien-2-yl]-5-(1-cyclohexylbutylcarbamoyl)cyclohexa-1,5-diene-1-carboxylic acid
PubChem CID155004103
Molecular FormulaC32H37ClFN3O4
Molecular Weight582.12 g/mol
Exact Mass581.25
IUPAC Name2-[(3E,5Z)-6-chloro-3-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)hexa-1,3,5-trien-2-yl]-5-(1-cyclohexylbutylcarbamoyl)cyclohexa-1,5-diene-1-carboxylic acid
SMILESC=C(C1=C(C(=O)O)C=C(C(=O)NC(CCC)C2CCCCC2)CC1)/C(=C\C=C/Cl)c1nc2cc(OC)c(F)cc2[nH]1
InChIInChI=1S/C32H37ClFN3O4/c1-4-9-26(20-10-6-5-7-11-20)37-31(38)21-13-14-22(24(16-21)32(39)40)19(2)23(12-8-15-33)30-35-27-17-25(34)29(41-3)18-28(27)36-30/h8,12,15-18,20,26H,2,4-7,9-11,13-14H2,1,3H3,(H,35,36)(H,37,38)(H,39,40)/b15-8-,23-12+
InChIKeyIQGFVFQDIOSLND-ALBKFLLMSA-N
XLogP7.37
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.12
LogP ≤ 57.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[(3E,5Z)-6-chloro-3-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)hexa-1,3,5-trien-2-yl]-5-(1-cyclohexylbutylcarbamoyl)cyclohexa-1,5-diene-1-carboxylic 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-[(3E,5Z)-6-chloro-3-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)hexa-1,3,5-trien-2-yl]-5-(1-cyclohexylbutylcarbamoyl)cyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 2-[(3E,5Z)-6-chloro-3-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)hexa-1,3,5-trien-2-yl]-5-(1-cyclohexylbutylcarbamoyl)cyclohexa-1,5-diene-1-carboxylic acid (CID 155004103) is 2-[(3E,5Z)-6-chloro-3-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)hexa-1,3,5-trien-2-yl]-5-(1-cyclohexylbutylcarbamoyl)cyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 2-[(3E,5Z)-6-chloro-3-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)hexa-1,3,5-trien-2-yl]-5-(1-cyclohexylbutylcarbamoyl)cyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 2-[(3E,5Z)-6-chloro-3-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)hexa-1,3,5-trien-2-yl]-5-(1-cyclohexylbutylcarbamoyl)cyclohexa-1,5-diene-1-carboxylic acid is C=C(C1=C(C(=O)O)C=C(C(=O)NC(CCC)C2CCCCC2)CC1)/C(=C\C=C/Cl)c1nc2cc(OC)c(F)cc2[nH]1.
What is the InChIKey of 2-[(3E,5Z)-6-chloro-3-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)hexa-1,3,5-trien-2-yl]-5-(1-cyclohexylbutylcarbamoyl)cyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is IQGFVFQDIOSLND-ALBKFLLMSA-N. The full InChI is InChI=1S/C32H37ClFN3O4/c1-4-9-26(20-10-6-5-7-11-20)37-31(38)21-13-14-22(24(16-21)32(39)40)19(2)23(12-8-15-33)30-35-27-17-25(34)29(41-3)18-28(27)36-30/h8,12,15-18,20,26H,2,4-7,9-11,13-14H2,1,3H3,(H,35,36)(H,37,38)(H,39,40)/b15-8-,23-12+.
What are the key properties of 2-[(3E,5Z)-6-chloro-3-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)hexa-1,3,5-trien-2-yl]-5-(1-cyclohexylbutylcarbamoyl)cyclohexa-1,5-diene-1-carboxylic acid?
2-[(3E,5Z)-6-chloro-3-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)hexa-1,3,5-trien-2-yl]-5-(1-cyclohexylbutylcarbamoyl)cyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 582.12 g/mol, XLogP of 7.37, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E,5Z)-6-chloro-3-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)hexa-1,3,5-trien-2-yl]-5-(1-cyclohexylbutylcarbamoyl)cyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 155004103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).