2-[4-[6-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]phenyl]acetic acid

C27H23ClN2O5 — CID 58539600

About 2-[4-[6-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]phenyl]acetic acid

2-[4-[6-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]phenyl]acetic acid (PubChem CID 58539600) has the molecular formula C27H23ClN2O5 and a molecular weight of 490.94 g/mol. Its IUPAC name is 2-[4-[6-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[6-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]phenyl]acetic acid
• PubChem CID: 58539600
• Molecular Formula: C27H23ClN2O5
• Molecular Weight: 490.94 g/mol
• Exact Mass: 490.13
• IUPAC Name: 2-[4-[6-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]phenyl]acetic acid
• SMILES: Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cn2)c1CC(=O)OC(C)c1ccccc1Cl
• InChI: InChI=1S/C27H23ClN2O5/c1-16-22(14-26(33)34-17(2)21-5-3-4-6-23(21)28)27(35-30-16)24-12-11-20(15-29-24)19-9-7-18(8-10-19)13-25(31)32/h3-12,15,17H,13-14H2,1-2H3,(H,31,32)
• InChIKey: OMNQUTNGJSWDHF-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 102.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.94
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]phenyl]acetic acid?

The IUPAC name of 2-[4-[6-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]phenyl]acetic acid (CID 58539600) is 2-[4-[6-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]phenyl]acetic acid.

What is the SMILES notation for 2-[4-[6-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]phenyl]acetic acid?

The canonical SMILES for 2-[4-[6-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]phenyl]acetic acid is Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cn2)c1CC(=O)OC(C)c1ccccc1Cl.

What is the InChIKey of 2-[4-[6-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]phenyl]acetic acid?

The InChIKey is OMNQUTNGJSWDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN2O5/c1-16-22(14-26(33)34-17(2)21-5-3-4-6-23(21)28)27(35-30-16)24-12-11-20(15-29-24)19-9-7-18(8-10-19)13-25(31)32/h3-12,15,17H,13-14H2,1-2H3,(H,31,32).

What are the key properties of 2-[4-[6-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]phenyl]acetic acid?

2-[4-[6-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]phenyl]acetic acid has a molecular weight of 490.94 g/mol, XLogP of 5.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]phenyl]acetic acid is sourced from PubChem (CID 58539600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).