4-[(3S)-3-(4-tert-butylphenyl)-3-[5-[3-(4-chlorophenyl)phenyl]-1,2-oxazol-3-yl]propyl]benzoic acid

C35H32ClNO3 — CID 139324201

About 4-[(3S)-3-(4-tert-butylphenyl)-3-[5-[3-(4-chlorophenyl)phenyl]-1,2-oxazol-3-yl]propyl]benzoic acid

4-[(3S)-3-(4-tert-butylphenyl)-3-[5-[3-(4-chlorophenyl)phenyl]-1,2-oxazol-3-yl]propyl]benzoic acid (PubChem CID 139324201) has the molecular formula C35H32ClNO3 and a molecular weight of 550.10 g/mol. Its IUPAC name is 4-[(3S)-3-(4-tert-butylphenyl)-3-[5-[3-(4-chlorophenyl)phenyl]-1,2-oxazol-3-yl]propyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(3S)-3-(4-tert-butylphenyl)-3-[5-[3-(4-chlorophenyl)phenyl]-1,2-oxazol-3-yl]propyl]benzoic acid
• PubChem CID: 139324201
• Molecular Formula: C35H32ClNO3
• Molecular Weight: 550.10 g/mol
• Exact Mass: 549.21
• IUPAC Name: 4-[(3S)-3-(4-tert-butylphenyl)-3-[5-[3-(4-chlorophenyl)phenyl]-1,2-oxazol-3-yl]propyl]benzoic acid
• SMILES: CC(C)(C)c1ccc([C@H](CCc2ccc(C(=O)O)cc2)c2cc(-c3cccc(-c4ccc(Cl)cc4)c3)on2)cc1
• InChI: InChI=1S/C35H32ClNO3/c1-35(2,3)29-16-12-25(13-17-29)31(20-9-23-7-10-26(11-8-23)34(38)39)32-22-33(40-37-32)28-6-4-5-27(21-28)24-14-18-30(36)19-15-24/h4-8,10-19,21-22,31H,9,20H2,1-3H3,(H,38,39)/t31-/m0/s1
• InChIKey: GIGIDYZTWPXTGR-HKBQPEDESA-N
• XLogP: 9.42
• TPSA: 63.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.10
LogP ≤ 5	9.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(4-tert-butylphenyl)-3-[5-[3-(4-chlorophenyl)phenyl]-1,2-oxazol-3-yl]propyl]benzoic acid?

The IUPAC name of 4-[(3S)-3-(4-tert-butylphenyl)-3-[5-[3-(4-chlorophenyl)phenyl]-1,2-oxazol-3-yl]propyl]benzoic acid (CID 139324201) is 4-[(3S)-3-(4-tert-butylphenyl)-3-[5-[3-(4-chlorophenyl)phenyl]-1,2-oxazol-3-yl]propyl]benzoic acid.

What is the SMILES notation for 4-[(3S)-3-(4-tert-butylphenyl)-3-[5-[3-(4-chlorophenyl)phenyl]-1,2-oxazol-3-yl]propyl]benzoic acid?

The canonical SMILES for 4-[(3S)-3-(4-tert-butylphenyl)-3-[5-[3-(4-chlorophenyl)phenyl]-1,2-oxazol-3-yl]propyl]benzoic acid is CC(C)(C)c1ccc([C@H](CCc2ccc(C(=O)O)cc2)c2cc(-c3cccc(-c4ccc(Cl)cc4)c3)on2)cc1.

What is the InChIKey of 4-[(3S)-3-(4-tert-butylphenyl)-3-[5-[3-(4-chlorophenyl)phenyl]-1,2-oxazol-3-yl]propyl]benzoic acid?

The InChIKey is GIGIDYZTWPXTGR-HKBQPEDESA-N. The full InChI is InChI=1S/C35H32ClNO3/c1-35(2,3)29-16-12-25(13-17-29)31(20-9-23-7-10-26(11-8-23)34(38)39)32-22-33(40-37-32)28-6-4-5-27(21-28)24-14-18-30(36)19-15-24/h4-8,10-19,21-22,31H,9,20H2,1-3H3,(H,38,39)/t31-/m0/s1.

What are the key properties of 4-[(3S)-3-(4-tert-butylphenyl)-3-[5-[3-(4-chlorophenyl)phenyl]-1,2-oxazol-3-yl]propyl]benzoic acid?

4-[(3S)-3-(4-tert-butylphenyl)-3-[5-[3-(4-chlorophenyl)phenyl]-1,2-oxazol-3-yl]propyl]benzoic acid has a molecular weight of 550.10 g/mol, XLogP of 9.42, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S)-3-(4-tert-butylphenyl)-3-[5-[3-(4-chlorophenyl)phenyl]-1,2-oxazol-3-yl]propyl]benzoic acid is sourced from PubChem (CID 139324201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).