4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoic acid

C20H17ClN2O5 — CID 90427142

About 4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoic acid

4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoic acid (PubChem CID 90427142) has the molecular formula C20H17ClN2O5 and a molecular weight of 400.82 g/mol. Its IUPAC name is 4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoic acid
• PubChem CID: 90427142
• Molecular Formula: C20H17ClN2O5
• Molecular Weight: 400.82 g/mol
• Exact Mass: 400.08
• IUPAC Name: 4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoic acid
• SMILES: Cc1noc(-c2ccc(C(=O)O)cc2)c1NC(=O)O[C@H](C)c1ccccc1Cl
• InChI: InChI=1S/C20H17ClN2O5/c1-11-17(18(28-23-11)13-7-9-14(10-8-13)19(24)25)22-20(26)27-12(2)15-5-3-4-6-16(15)21/h3-10,12H,1-2H3,(H,22,26)(H,24,25)/t12-/m1/s1
• InChIKey: HEXAIQYGNGOPEF-GFCCVEGCSA-N
• XLogP: 5.31
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.82
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoic acid?

The IUPAC name of 4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoic acid (CID 90427142) is 4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoic acid.

What is the SMILES notation for 4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoic acid?

The canonical SMILES for 4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoic acid is Cc1noc(-c2ccc(C(=O)O)cc2)c1NC(=O)O[C@H](C)c1ccccc1Cl.

What is the InChIKey of 4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoic acid?

The InChIKey is HEXAIQYGNGOPEF-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H17ClN2O5/c1-11-17(18(28-23-11)13-7-9-14(10-8-13)19(24)25)22-20(26)27-12(2)15-5-3-4-6-16(15)21/h3-10,12H,1-2H3,(H,22,26)(H,24,25)/t12-/m1/s1.

What are the key properties of 4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoic acid?

4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoic acid has a molecular weight of 400.82 g/mol, XLogP of 5.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoic acid is sourced from PubChem (CID 90427142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).