2-[4-[4-[2-(3-chloroanilino)-1,3-oxazol-5-yl]phenyl]benzoyl]cyclopentane-1-carboxylic acid

C28H23ClN2O4 — CID 66615768

About 2-[4-[4-[2-(3-chloroanilino)-1,3-oxazol-5-yl]phenyl]benzoyl]cyclopentane-1-carboxylic acid

2-[4-[4-[2-(3-chloroanilino)-1,3-oxazol-5-yl]phenyl]benzoyl]cyclopentane-1-carboxylic acid (PubChem CID 66615768) has the molecular formula C28H23ClN2O4 and a molecular weight of 486.96 g/mol. Its IUPAC name is 2-[4-[4-[2-(3-chloroanilino)-1,3-oxazol-5-yl]phenyl]benzoyl]cyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[4-[2-(3-chloroanilino)-1,3-oxazol-5-yl]phenyl]benzoyl]cyclopentane-1-carboxylic acid
• PubChem CID: 66615768
• Molecular Formula: C28H23ClN2O4
• Molecular Weight: 486.96 g/mol
• Exact Mass: 486.13
• IUPAC Name: 2-[4-[4-[2-(3-chloroanilino)-1,3-oxazol-5-yl]phenyl]benzoyl]cyclopentane-1-carboxylic acid
• SMILES: O=C(O)C1CCCC1C(=O)c1ccc(-c2ccc(-c3cnc(Nc4cccc(Cl)c4)o3)cc2)cc1
• InChI: InChI=1S/C28H23ClN2O4/c29-21-3-1-4-22(15-21)31-28-30-16-25(35-28)19-11-7-17(8-12-19)18-9-13-20(14-10-18)26(32)23-5-2-6-24(23)27(33)34/h1,3-4,7-16,23-24H,2,5-6H2,(H,30,31)(H,33,34)
• InChIKey: AQDDJDNCOQZKLY-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 92.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.96
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-(3-chloroanilino)-1,3-oxazol-5-yl]phenyl]benzoyl]cyclopentane-1-carboxylic acid?

The IUPAC name of 2-[4-[4-[2-(3-chloroanilino)-1,3-oxazol-5-yl]phenyl]benzoyl]cyclopentane-1-carboxylic acid (CID 66615768) is 2-[4-[4-[2-(3-chloroanilino)-1,3-oxazol-5-yl]phenyl]benzoyl]cyclopentane-1-carboxylic acid.

What is the SMILES notation for 2-[4-[4-[2-(3-chloroanilino)-1,3-oxazol-5-yl]phenyl]benzoyl]cyclopentane-1-carboxylic acid?

The canonical SMILES for 2-[4-[4-[2-(3-chloroanilino)-1,3-oxazol-5-yl]phenyl]benzoyl]cyclopentane-1-carboxylic acid is O=C(O)C1CCCC1C(=O)c1ccc(-c2ccc(-c3cnc(Nc4cccc(Cl)c4)o3)cc2)cc1.

What is the InChIKey of 2-[4-[4-[2-(3-chloroanilino)-1,3-oxazol-5-yl]phenyl]benzoyl]cyclopentane-1-carboxylic acid?

The InChIKey is AQDDJDNCOQZKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN2O4/c29-21-3-1-4-22(15-21)31-28-30-16-25(35-28)19-11-7-17(8-12-19)18-9-13-20(14-10-18)26(32)23-5-2-6-24(23)27(33)34/h1,3-4,7-16,23-24H,2,5-6H2,(H,30,31)(H,33,34).

What are the key properties of 2-[4-[4-[2-(3-chloroanilino)-1,3-oxazol-5-yl]phenyl]benzoyl]cyclopentane-1-carboxylic acid?

2-[4-[4-[2-(3-chloroanilino)-1,3-oxazol-5-yl]phenyl]benzoyl]cyclopentane-1-carboxylic acid has a molecular weight of 486.96 g/mol, XLogP of 7.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[2-(3-chloroanilino)-1,3-oxazol-5-yl]phenyl]benzoyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 66615768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).