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

C30H25ClN2O7 — CID 71265167

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

1-[4-[7-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]-1,3-benzodioxol-4-yl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 71265167) has the molecular formula C30H25ClN2O7 and a molecular weight of 560.99 g/mol. Its IUPAC name is 1-[4-[7-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]-1,3-benzodioxol-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]-1,3-benzodioxol-4-yl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 71265167
• Molecular Formula: C30H25ClN2O7
• Molecular Weight: 560.99 g/mol
• Exact Mass: 560.14
• IUPAC Name: 1-[4-[7-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]-1,3-benzodioxol-4-yl]phenyl]cyclopropane-1-carboxylic acid
• SMILES: Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)c3c2OCO3)c1NC(=O)OC(C)c1ccccc1Cl
• InChI: InChI=1S/C30H25ClN2O7/c1-16-24(32-29(36)39-17(2)20-5-3-4-6-23(20)31)25(40-33-16)22-12-11-21(26-27(22)38-15-37-26)18-7-9-19(10-8-18)30(13-14-30)28(34)35/h3-12,17H,13-15H2,1-2H3,(H,32,36)(H,34,35)
• InChIKey: XGNKPCMEWKXUSS-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 120.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.99
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]-1,3-benzodioxol-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]-1,3-benzodioxol-4-yl]phenyl]cyclopropane-1-carboxylic acid (CID 71265167) is 1-[4-[7-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]-1,3-benzodioxol-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]-1,3-benzodioxol-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]-1,3-benzodioxol-4-yl]phenyl]cyclopropane-1-carboxylic acid is Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)c3c2OCO3)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]-1,3-benzodioxol-4-yl]phenyl]cyclopropane-1-carboxylic acid?

The InChIKey is XGNKPCMEWKXUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClN2O7/c1-16-24(32-29(36)39-17(2)20-5-3-4-6-23(20)31)25(40-33-16)22-12-11-21(26-27(22)38-15-37-26)18-7-9-19(10-8-18)30(13-14-30)28(34)35/h3-12,17H,13-15H2,1-2H3,(H,32,36)(H,34,35).

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

1-[4-[7-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]-1,3-benzodioxol-4-yl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 560.99 g/mol, XLogP of 7.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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]-1,3-benzodioxol-4-yl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71265167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).