2-[4-[4-[4-[2-[(2-chlorophenyl)methoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid

C27H22ClNO5 — CID 58539394

About 2-[4-[4-[4-[2-[(2-chlorophenyl)methoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid

2-[4-[4-[4-[2-[(2-chlorophenyl)methoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid (PubChem CID 58539394) has the molecular formula C27H22ClNO5 and a molecular weight of 475.93 g/mol. Its IUPAC name is 2-[4-[4-[4-[2-[(2-chlorophenyl)methoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[4-[4-[2-[(2-chlorophenyl)methoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
• PubChem CID: 58539394
• Molecular Formula: C27H22ClNO5
• Molecular Weight: 475.93 g/mol
• Exact Mass: 475.12
• IUPAC Name: 2-[4-[4-[4-[2-[(2-chlorophenyl)methoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
• SMILES: Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1CC(=O)OCc1ccccc1Cl
• InChI: InChI=1S/C27H22ClNO5/c1-17-23(15-26(32)33-16-22-4-2-3-5-24(22)28)27(34-29-17)21-12-10-20(11-13-21)19-8-6-18(7-9-19)14-25(30)31/h2-13H,14-16H2,1H3,(H,30,31)
• InChIKey: HGEJUKAYTFFQEO-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 89.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.93
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-[2-[(2-chlorophenyl)methoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid?

The IUPAC name of 2-[4-[4-[4-[2-[(2-chlorophenyl)methoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid (CID 58539394) is 2-[4-[4-[4-[2-[(2-chlorophenyl)methoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid.

What is the SMILES notation for 2-[4-[4-[4-[2-[(2-chlorophenyl)methoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid?

The canonical SMILES for 2-[4-[4-[4-[2-[(2-chlorophenyl)methoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid is Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1CC(=O)OCc1ccccc1Cl.

What is the InChIKey of 2-[4-[4-[4-[2-[(2-chlorophenyl)methoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid?

The InChIKey is HGEJUKAYTFFQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClNO5/c1-17-23(15-26(32)33-16-22-4-2-3-5-24(22)28)27(34-29-17)21-12-10-20(11-13-21)19-8-6-18(7-9-19)14-25(30)31/h2-13H,14-16H2,1H3,(H,30,31).

What are the key properties of 2-[4-[4-[4-[2-[(2-chlorophenyl)methoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid?

2-[4-[4-[4-[2-[(2-chlorophenyl)methoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid has a molecular weight of 475.93 g/mol, XLogP of 5.88, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[4-[2-[(2-chlorophenyl)methoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid is sourced from PubChem (CID 58539394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).