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

C31H27ClFN3O5 — CID 155004021

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

2-[(6S)-6-chloro-2-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)cyclohexa-2,4-dien-1-yl]-5-[[(1S)-2-methoxy-1-phenylethyl]carbamoyl]benzoic acid (PubChem CID 155004021) has the molecular formula C31H27ClFN3O5 and a molecular weight of 576.02 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-[[(1S)-2-methoxy-1-phenylethyl]carbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[(6S)-6-chloro-2-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)cyclohexa-2,4-dien-1-yl]-5-[[(1S)-2-methoxy-1-phenylethyl]carbamoyl]benzoic acid
• PubChem CID: 155004021
• Molecular Formula: C31H27ClFN3O5
• Molecular Weight: 576.02 g/mol
• Exact Mass: 575.16
• IUPAC Name: 2-[(6S)-6-chloro-2-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)cyclohexa-2,4-dien-1-yl]-5-[[(1S)-2-methoxy-1-phenylethyl]carbamoyl]benzoic acid
• SMILES: COC[C@@H](NC(=O)c1ccc(C2C(c3nc4cc(OC)c(F)cc4[nH]3)=CC=C[C@@H]2Cl)c(C(=O)O)c1)c1ccccc1
• InChI: InChI=1S/C31H27ClFN3O5/c1-40-16-26(17-7-4-3-5-8-17)36-30(37)18-11-12-19(21(13-18)31(38)39)28-20(9-6-10-22(28)32)29-34-24-14-23(33)27(41-2)15-25(24)35-29/h3-15,22,26,28H,16H2,1-2H3,(H,34,35)(H,36,37)(H,38,39)/t22-,26+,28?/m0/s1
• InChIKey: XCYQNFPIPNOQNF-ZFAKDKHVSA-N
• XLogP: 5.87
• TPSA: 113.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.02
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

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-[[(1S)-2-methoxy-1-phenylethyl]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-[[(1S)-2-methoxy-1-phenylethyl]carbamoyl]benzoic acid (CID 155004021) is 2-[(6S)-6-chloro-2-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)cyclohexa-2,4-dien-1-yl]-5-[[(1S)-2-methoxy-1-phenylethyl]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-[[(1S)-2-methoxy-1-phenylethyl]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-[[(1S)-2-methoxy-1-phenylethyl]carbamoyl]benzoic acid is COC[C@@H](NC(=O)c1ccc(C2C(c3nc4cc(OC)c(F)cc4[nH]3)=CC=C[C@@H]2Cl)c(C(=O)O)c1)c1ccccc1.

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-[[(1S)-2-methoxy-1-phenylethyl]carbamoyl]benzoic acid?

The InChIKey is XCYQNFPIPNOQNF-ZFAKDKHVSA-N. The full InChI is InChI=1S/C31H27ClFN3O5/c1-40-16-26(17-7-4-3-5-8-17)36-30(37)18-11-12-19(21(13-18)31(38)39)28-20(9-6-10-22(28)32)29-34-24-14-23(33)27(41-2)15-25(24)35-29/h3-15,22,26,28H,16H2,1-2H3,(H,34,35)(H,36,37)(H,38,39)/t22-,26+,28?/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-[[(1S)-2-methoxy-1-phenylethyl]carbamoyl]benzoic acid?

2-[(6S)-6-chloro-2-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)cyclohexa-2,4-dien-1-yl]-5-[[(1S)-2-methoxy-1-phenylethyl]carbamoyl]benzoic acid has a molecular weight of 576.02 g/mol, XLogP of 5.87, 9 rotatable bonds, 3 hydrogen bond donors, and 5 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-[[(1S)-2-methoxy-1-phenylethyl]carbamoyl]benzoic acid is sourced from PubChem (CID 155004021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).