2-[(6S)-6-chloro-2-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)cyclohexa-2,4-dien-1-yl]-5-[ethyl(4-phenylbutyl)carbamoyl]benzoic acid

C34H33ClFN3O4 — CID 155004251

IUPAC2-[(6S)-6-chloro-2-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)cyclohexa-2,4-dien-1-yl]-5-[ethyl(4-phenylbutyl)carbamoyl]benzoic acid
SMILESCCN(CCCCc1ccccc1)C(=O)c1ccc(C2C(c3nc4cc(OC)c(F)cc4[nH]3)=CC=C[C@@H]2Cl)c(C(=O)O)c1
InChIInChI=1S/C34H33ClFN3O4/c1-3-39(17-8-7-12-21-10-5-4-6-11-21)33(40)22-15-16-23(25(18-22)34(41)42)31-24(13-9-14-26(31)35)32-37-28-19-27(36)30(43-2)20-29(28)38-32/h4-6,9-11,13-16,18-20,26,31H,3,7-8,12,17H2,1-2H3,(H,37,38)(H,41,42)/t26-,31?/m0/s1
InChIKeyIRWKZPIQXJQYAQ-PAMMARIWSA-N
MW602.11 g/mol
LogP7.24
Rot. Bonds11

About 2-[(6S)-6-chloro-2-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)cyclohexa-2,4-dien-1-yl]-5-[ethyl(4-phenylbutyl)carbamoyl]benzoic acid

2-[(6S)-6-chloro-2-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)cyclohexa-2,4-dien-1-yl]-5-[ethyl(4-phenylbutyl)carbamoyl]benzoic acid (PubChem CID 155004251) has the molecular formula C34H33ClFN3O4 and a molecular weight of 602.11 g/mol. Its IUPAC name is 2-[(6S)-6-chloro-2-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)cyclohexa-2,4-dien-1-yl]-5-[ethyl(4-phenylbutyl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[(6S)-6-chloro-2-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)cyclohexa-2,4-dien-1-yl]-5-[ethyl(4-phenylbutyl)carbamoyl]benzoic acid
PubChem CID155004251
Molecular FormulaC34H33ClFN3O4
Molecular Weight602.11 g/mol
Exact Mass601.21
IUPAC Name2-[(6S)-6-chloro-2-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)cyclohexa-2,4-dien-1-yl]-5-[ethyl(4-phenylbutyl)carbamoyl]benzoic acid
SMILESCCN(CCCCc1ccccc1)C(=O)c1ccc(C2C(c3nc4cc(OC)c(F)cc4[nH]3)=CC=C[C@@H]2Cl)c(C(=O)O)c1
InChIInChI=1S/C34H33ClFN3O4/c1-3-39(17-8-7-12-21-10-5-4-6-11-21)33(40)22-15-16-23(25(18-22)34(41)42)31-24(13-9-14-26(31)35)32-37-28-19-27(36)30(43-2)20-29(28)38-32/h4-6,9-11,13-16,18-20,26,31H,3,7-8,12,17H2,1-2H3,(H,37,38)(H,41,42)/t26-,31?/m0/s1
InChIKeyIRWKZPIQXJQYAQ-PAMMARIWSA-N
XLogP7.24
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.11
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(6S)-6-chloro-2-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)cyclohexa-2,4-dien-1-yl]-5-[ethyl(4-phenylbutyl)carbamoyl]benzoic acid?
The IUPAC name of 2-[(6S)-6-chloro-2-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)cyclohexa-2,4-dien-1-yl]-5-[ethyl(4-phenylbutyl)carbamoyl]benzoic acid (CID 155004251) is 2-[(6S)-6-chloro-2-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)cyclohexa-2,4-dien-1-yl]-5-[ethyl(4-phenylbutyl)carbamoyl]benzoic acid.
What is the SMILES notation for 2-[(6S)-6-chloro-2-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)cyclohexa-2,4-dien-1-yl]-5-[ethyl(4-phenylbutyl)carbamoyl]benzoic acid?
The canonical SMILES for 2-[(6S)-6-chloro-2-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)cyclohexa-2,4-dien-1-yl]-5-[ethyl(4-phenylbutyl)carbamoyl]benzoic acid is CCN(CCCCc1ccccc1)C(=O)c1ccc(C2C(c3nc4cc(OC)c(F)cc4[nH]3)=CC=C[C@@H]2Cl)c(C(=O)O)c1.
What is the InChIKey of 2-[(6S)-6-chloro-2-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)cyclohexa-2,4-dien-1-yl]-5-[ethyl(4-phenylbutyl)carbamoyl]benzoic acid?
The InChIKey is IRWKZPIQXJQYAQ-PAMMARIWSA-N. The full InChI is InChI=1S/C34H33ClFN3O4/c1-3-39(17-8-7-12-21-10-5-4-6-11-21)33(40)22-15-16-23(25(18-22)34(41)42)31-24(13-9-14-26(31)35)32-37-28-19-27(36)30(43-2)20-29(28)38-32/h4-6,9-11,13-16,18-20,26,31H,3,7-8,12,17H2,1-2H3,(H,37,38)(H,41,42)/t26-,31?/m0/s1.
What are the key properties of 2-[(6S)-6-chloro-2-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)cyclohexa-2,4-dien-1-yl]-5-[ethyl(4-phenylbutyl)carbamoyl]benzoic acid?
2-[(6S)-6-chloro-2-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)cyclohexa-2,4-dien-1-yl]-5-[ethyl(4-phenylbutyl)carbamoyl]benzoic acid has a molecular weight of 602.11 g/mol, XLogP of 7.24, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6S)-6-chloro-2-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)cyclohexa-2,4-dien-1-yl]-5-[ethyl(4-phenylbutyl)carbamoyl]benzoic acid is sourced from PubChem (CID 155004251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).