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

C32H27ClN2O6 — CID 71266785

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

1-[4-[7-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]-1-oxo-2,3-dihydroinden-4-yl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 71266785) has the molecular formula C32H27ClN2O6 and a molecular weight of 571.03 g/mol. Its IUPAC name is 1-[4-[7-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]-1-oxo-2,3-dihydroinden-4-yl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[7-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]-1-oxo-2,3-dihydroinden-4-yl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 71266785
• Molecular Formula: C32H27ClN2O6
• Molecular Weight: 571.03 g/mol
• Exact Mass: 570.16
• IUPAC Name: 1-[4-[7-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]-1-oxo-2,3-dihydroinden-4-yl]phenyl]cyclopropane-1-carboxylic acid
• SMILES: Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)c3c2C(=O)CC3)c1NC(=O)OC(C)c1ccccc1Cl
• InChI: InChI=1S/C32H27ClN2O6/c1-17-28(34-31(39)40-18(2)21-5-3-4-6-25(21)33)29(41-35-17)24-12-11-22(23-13-14-26(36)27(23)24)19-7-9-20(10-8-19)32(15-16-32)30(37)38/h3-12,18H,13-16H2,1-2H3,(H,34,39)(H,37,38)
• InChIKey: DPCPWBWMIZDQQD-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 118.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.03
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]-1-oxo-2,3-dihydroinden-4-yl]phenyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[4-[7-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]-1-oxo-2,3-dihydroinden-4-yl]phenyl]cyclopropane-1-carboxylic acid (CID 71266785) is 1-[4-[7-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]-1-oxo-2,3-dihydroinden-4-yl]phenyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[4-[7-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]-1-oxo-2,3-dihydroinden-4-yl]phenyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[4-[7-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]-1-oxo-2,3-dihydroinden-4-yl]phenyl]cyclopropane-1-carboxylic acid is Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)c3c2C(=O)CC3)c1NC(=O)OC(C)c1ccccc1Cl.

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

The InChIKey is DPCPWBWMIZDQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27ClN2O6/c1-17-28(34-31(39)40-18(2)21-5-3-4-6-25(21)33)29(41-35-17)24-12-11-22(23-13-14-26(36)27(23)24)19-7-9-20(10-8-19)32(15-16-32)30(37)38/h3-12,18H,13-16H2,1-2H3,(H,34,39)(H,37,38).

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

1-[4-[7-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]-1-oxo-2,3-dihydroinden-4-yl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 571.03 g/mol, XLogP of 7.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]-1-oxo-2,3-dihydroinden-4-yl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71266785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).