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

C35H31ClN2O4 — CID 161108003

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

2-[2-chloro-6-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid (PubChem CID 161108003) has the molecular formula C35H31ClN2O4 and a molecular weight of 579.10 g/mol. Its IUPAC name is 2-[2-chloro-6-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[2-chloro-6-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid
• PubChem CID: 161108003
• Molecular Formula: C35H31ClN2O4
• Molecular Weight: 579.10 g/mol
• Exact Mass: 578.20
• IUPAC Name: 2-[2-chloro-6-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid
• SMILES: CCC[C@@H](CC(=O)c1ccc(-c2c(Cl)cccc2-c2ncc(-c3cccc(OC)c3)[nH]2)c(C(=O)O)c1)c1ccccc1
• InChI: InChI=1S/C35H31ClN2O4/c1-3-9-23(22-10-5-4-6-11-22)20-32(39)25-16-17-27(29(19-25)35(40)41)33-28(14-8-15-30(33)36)34-37-21-31(38-34)24-12-7-13-26(18-24)42-2/h4-8,10-19,21,23H,3,9,20H2,1-2H3,(H,37,38)(H,40,41)/t23-/m0/s1
• InChIKey: UJHWBXMKQXXYIQ-QHCPKHFHSA-N
• XLogP: 8.93
• TPSA: 92.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.10
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[2-chloro-6-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid (CID 161108003) is 2-[2-chloro-6-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid.

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

The canonical SMILES for 2-[2-chloro-6-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid is CCC[C@@H](CC(=O)c1ccc(-c2c(Cl)cccc2-c2ncc(-c3cccc(OC)c3)[nH]2)c(C(=O)O)c1)c1ccccc1.

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

The InChIKey is UJHWBXMKQXXYIQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C35H31ClN2O4/c1-3-9-23(22-10-5-4-6-11-22)20-32(39)25-16-17-27(29(19-25)35(40)41)33-28(14-8-15-30(33)36)34-37-21-31(38-34)24-12-7-13-26(18-24)42-2/h4-8,10-19,21,23H,3,9,20H2,1-2H3,(H,37,38)(H,40,41)/t23-/m0/s1.

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

2-[2-chloro-6-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid has a molecular weight of 579.10 g/mol, XLogP of 8.93, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-6-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]phenyl]-5-[(3S)-3-phenylhexanoyl]benzoic acid is sourced from PubChem (CID 161108003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).