1-[7-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]-1H-benzimidazol-4-yl]cyclopropane-1-carboxylic acid

C30H25ClN4O5 — CID 71265247

About 1-[7-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]-1H-benzimidazol-4-yl]cyclopropane-1-carboxylic acid

1-[7-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]-1H-benzimidazol-4-yl]cyclopropane-1-carboxylic acid (PubChem CID 71265247) has the molecular formula C30H25ClN4O5 and a molecular weight of 557.01 g/mol. Its IUPAC name is 1-[7-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-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]-3-methyl-1,2-oxazol-5-yl]phenyl]-1H-benzimidazol-4-yl]cyclopropane-1-carboxylic acid
• PubChem CID: 71265247
• Molecular Formula: C30H25ClN4O5
• Molecular Weight: 557.01 g/mol
• Exact Mass: 556.15
• IUPAC Name: 1-[7-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]-1H-benzimidazol-4-yl]cyclopropane-1-carboxylic acid
• SMILES: Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)c4nc[nH]c34)cc2)c1NC(=O)OC(C)c1ccccc1Cl
• InChI: InChI=1S/C30H25ClN4O5/c1-16-24(34-29(38)39-17(2)20-5-3-4-6-23(20)31)27(40-35-16)19-9-7-18(8-10-19)21-11-12-22(26-25(21)32-15-33-26)30(13-14-30)28(36)37/h3-12,15,17H,13-14H2,1-2H3,(H,32,33)(H,34,38)(H,36,37)
• InChIKey: JWIJCHCBDQQNQT-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 130.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.01
LogP ≤ 5	7.27
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]-3-methyl-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]-3-methyl-1,2-oxazol-5-yl]phenyl]-1H-benzimidazol-4-yl]cyclopropane-1-carboxylic acid (CID 71265247) is 1-[7-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-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]-3-methyl-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]-3-methyl-1,2-oxazol-5-yl]phenyl]-1H-benzimidazol-4-yl]cyclopropane-1-carboxylic acid is Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)c4nc[nH]c34)cc2)c1NC(=O)OC(C)c1ccccc1Cl.

What is the InChIKey of 1-[7-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]-1H-benzimidazol-4-yl]cyclopropane-1-carboxylic acid?

The InChIKey is JWIJCHCBDQQNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClN4O5/c1-16-24(34-29(38)39-17(2)20-5-3-4-6-23(20)31)27(40-35-16)19-9-7-18(8-10-19)21-11-12-22(26-25(21)32-15-33-26)30(13-14-30)28(36)37/h3-12,15,17H,13-14H2,1-2H3,(H,32,33)(H,34,38)(H,36,37).

What are the key properties of 1-[7-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]-1H-benzimidazol-4-yl]cyclopropane-1-carboxylic acid?

1-[7-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]-1H-benzimidazol-4-yl]cyclopropane-1-carboxylic acid has a molecular weight of 557.01 g/mol, XLogP of 7.27, 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]-3-methyl-1,2-oxazol-5-yl]phenyl]-1H-benzimidazol-4-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71265247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).