2-[2-chloro-6-[5-(3-fluoro-4-methylphenyl)-1H-imidazol-2-yl]phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid

C35H30ClFN2O3 — CID 167598892

About 2-[2-chloro-6-[5-(3-fluoro-4-methylphenyl)-1H-imidazol-2-yl]phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid

2-[2-chloro-6-[5-(3-fluoro-4-methylphenyl)-1H-imidazol-2-yl]phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid (PubChem CID 167598892) has the molecular formula C35H30ClFN2O3 and a molecular weight of 581.09 g/mol. Its IUPAC name is 2-[2-chloro-6-[5-(3-fluoro-4-methylphenyl)-1H-imidazol-2-yl]phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[2-chloro-6-[5-(3-fluoro-4-methylphenyl)-1H-imidazol-2-yl]phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid
• PubChem CID: 167598892
• Molecular Formula: C35H30ClFN2O3
• Molecular Weight: 581.09 g/mol
• Exact Mass: 580.19
• IUPAC Name: 2-[2-chloro-6-[5-(3-fluoro-4-methylphenyl)-1H-imidazol-2-yl]phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid
• SMILES: CCC[C@@H](CC(=O)c1ccc(-c2c(Cl)cccc2-c2ncc(-c3ccc(C)c(F)c3)[nH]2)c(C(=O)O)c1)c1ccccc1
• InChI: InChI=1S/C35H30ClFN2O3/c1-3-8-23(22-9-5-4-6-10-22)19-32(40)25-15-16-26(28(17-25)35(41)42)33-27(11-7-12-29(33)36)34-38-20-31(39-34)24-14-13-21(2)30(37)18-24/h4-7,9-18,20,23H,3,8,19H2,1-2H3,(H,38,39)(H,41,42)/t23-/m0/s1
• InChIKey: JLMABHXXPYKMSZ-QHCPKHFHSA-N
• XLogP: 9.37
• TPSA: 83.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.09
LogP ≤ 5	9.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-6-[5-(3-fluoro-4-methylphenyl)-1H-imidazol-2-yl]phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid?

The IUPAC name of 2-[2-chloro-6-[5-(3-fluoro-4-methylphenyl)-1H-imidazol-2-yl]phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid (CID 167598892) is 2-[2-chloro-6-[5-(3-fluoro-4-methylphenyl)-1H-imidazol-2-yl]phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid.

What is the SMILES notation for 2-[2-chloro-6-[5-(3-fluoro-4-methylphenyl)-1H-imidazol-2-yl]phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid?

The canonical SMILES for 2-[2-chloro-6-[5-(3-fluoro-4-methylphenyl)-1H-imidazol-2-yl]phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid is CCC[C@@H](CC(=O)c1ccc(-c2c(Cl)cccc2-c2ncc(-c3ccc(C)c(F)c3)[nH]2)c(C(=O)O)c1)c1ccccc1.

What is the InChIKey of 2-[2-chloro-6-[5-(3-fluoro-4-methylphenyl)-1H-imidazol-2-yl]phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid?

The InChIKey is JLMABHXXPYKMSZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C35H30ClFN2O3/c1-3-8-23(22-9-5-4-6-10-22)19-32(40)25-15-16-26(28(17-25)35(41)42)33-27(11-7-12-29(33)36)34-38-20-31(39-34)24-14-13-21(2)30(37)18-24/h4-7,9-18,20,23H,3,8,19H2,1-2H3,(H,38,39)(H,41,42)/t23-/m0/s1.

What are the key properties of 2-[2-chloro-6-[5-(3-fluoro-4-methylphenyl)-1H-imidazol-2-yl]phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid?

2-[2-chloro-6-[5-(3-fluoro-4-methylphenyl)-1H-imidazol-2-yl]phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid has a molecular weight of 581.09 g/mol, XLogP of 9.37, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-6-[5-(3-fluoro-4-methylphenyl)-1H-imidazol-2-yl]phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid is sourced from PubChem (CID 167598892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).