1-[7-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]-1H-benzimidazol-4-yl]cyclopropane-1-carboxylic acid

C29H23ClN4O5 — CID 71266558

About 1-[7-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]-1H-benzimidazol-4-yl]cyclopropane-1-carboxylic acid

1-[7-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]-1H-benzimidazol-4-yl]cyclopropane-1-carboxylic acid (PubChem CID 71266558) has the molecular formula C29H23ClN4O5 and a molecular weight of 542.98 g/mol. Its IUPAC name is 1-[7-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]-1H-benzimidazol-4-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[7-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]-1H-benzimidazol-4-yl]cyclopropane-1-carboxylic acid
• PubChem CID: 71266558
• Molecular Formula: C29H23ClN4O5
• Molecular Weight: 542.98 g/mol
• Exact Mass: 542.14
• IUPAC Name: 1-[7-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]-1H-benzimidazol-4-yl]cyclopropane-1-carboxylic acid
• SMILES: CC(OC(=O)Nc1cnoc1-c1ccc(-c2ccc(C3(C(=O)O)CC3)c3nc[nH]c23)cc1)c1ccccc1Cl
• InChI: InChI=1S/C29H23ClN4O5/c1-16(19-4-2-3-5-22(19)30)38-28(37)34-23-14-33-39-26(23)18-8-6-17(7-9-18)20-10-11-21(25-24(20)31-15-32-25)29(12-13-29)27(35)36/h2-11,14-16H,12-13H2,1H3,(H,31,32)(H,34,37)(H,35,36)
• InChIKey: JXUAYXMRPXEJIB-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 130.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.98
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[7-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]-1H-benzimidazol-4-yl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[7-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]-1H-benzimidazol-4-yl]cyclopropane-1-carboxylic acid (CID 71266558) is 1-[7-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]-1H-benzimidazol-4-yl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[7-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]-1H-benzimidazol-4-yl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[7-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]-1H-benzimidazol-4-yl]cyclopropane-1-carboxylic acid is CC(OC(=O)Nc1cnoc1-c1ccc(-c2ccc(C3(C(=O)O)CC3)c3nc[nH]c23)cc1)c1ccccc1Cl.

What is the InChIKey of 1-[7-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]-1H-benzimidazol-4-yl]cyclopropane-1-carboxylic acid?

The InChIKey is JXUAYXMRPXEJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClN4O5/c1-16(19-4-2-3-5-22(19)30)38-28(37)34-23-14-33-39-26(23)18-8-6-17(7-9-18)20-10-11-21(25-24(20)31-15-32-25)29(12-13-29)27(35)36/h2-11,14-16H,12-13H2,1H3,(H,31,32)(H,34,37)(H,35,36).

What are the key properties of 1-[7-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]-1H-benzimidazol-4-yl]cyclopropane-1-carboxylic acid?

1-[7-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]-1H-benzimidazol-4-yl]cyclopropane-1-carboxylic acid has a molecular weight of 542.98 g/mol, XLogP of 6.96, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]-1H-benzimidazol-4-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71266558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).