3-[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]benzoic acid

C26H21ClN2O5 — CID 50924094

About 3-[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]benzoic acid

3-[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]benzoic acid (PubChem CID 50924094) has the molecular formula C26H21ClN2O5 and a molecular weight of 476.92 g/mol. Its IUPAC name is 3-[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]benzoic acid
• PubChem CID: 50924094
• Molecular Formula: C26H21ClN2O5
• Molecular Weight: 476.92 g/mol
• Exact Mass: 476.11
• IUPAC Name: 3-[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]benzoic acid
• SMILES: Cc1onc(-c2cccc(-c3cccc(C(=O)O)c3)c2)c1NC(=O)OC(C)c1ccccc1Cl
• InChI: InChI=1S/C26H21ClN2O5/c1-15(21-11-3-4-12-22(21)27)33-26(32)28-23-16(2)34-29-24(23)19-9-5-7-17(13-19)18-8-6-10-20(14-18)25(30)31/h3-15H,1-2H3,(H,28,32)(H,30,31)
• InChIKey: FKJKFOWLHFELRV-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.92
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]benzoic acid (CID 50924094) is 3-[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]benzoic acid.

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

The canonical SMILES for 3-[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]benzoic acid is Cc1onc(-c2cccc(-c3cccc(C(=O)O)c3)c2)c1NC(=O)OC(C)c1ccccc1Cl.

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

The InChIKey is FKJKFOWLHFELRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN2O5/c1-15(21-11-3-4-12-22(21)27)33-26(32)28-23-16(2)34-29-24(23)19-9-5-7-17(13-19)18-8-6-10-20(14-18)25(30)31/h3-15H,1-2H3,(H,28,32)(H,30,31).

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

3-[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]benzoic acid has a molecular weight of 476.92 g/mol, XLogP of 6.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]benzoic acid is sourced from PubChem (CID 50924094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).