2-[7-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]-2,3-dihydro-1H-inden-4-yl]acetic acid

C30H27ClN2O5 — CID 71265223

About 2-[7-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]-2,3-dihydro-1H-inden-4-yl]acetic acid

2-[7-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]-2,3-dihydro-1H-inden-4-yl]acetic acid (PubChem CID 71265223) has the molecular formula C30H27ClN2O5 and a molecular weight of 531.01 g/mol. Its IUPAC name is 2-[7-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]-2,3-dihydro-1H-inden-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[7-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]-2,3-dihydro-1H-inden-4-yl]acetic acid
• PubChem CID: 71265223
• Molecular Formula: C30H27ClN2O5
• Molecular Weight: 531.01 g/mol
• Exact Mass: 530.16
• IUPAC Name: 2-[7-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]-2,3-dihydro-1H-inden-4-yl]acetic acid
• SMILES: Cc1noc(-c2ccc(-c3ccc(CC(=O)O)c4c3CCC4)cc2)c1NC(=O)OC(C)c1ccccc1Cl
• InChI: InChI=1S/C30H27ClN2O5/c1-17-28(32-30(36)37-18(2)22-6-3-4-9-26(22)31)29(38-33-17)20-12-10-19(11-13-20)24-15-14-21(16-27(34)35)23-7-5-8-25(23)24/h3-4,6,9-15,18H,5,7-8,16H2,1-2H3,(H,32,36)(H,34,35)
• InChIKey: KLQRMJSKKJLJSV-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.01
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[7-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]-2,3-dihydro-1H-inden-4-yl]acetic acid?

The IUPAC name of 2-[7-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]-2,3-dihydro-1H-inden-4-yl]acetic acid (CID 71265223) is 2-[7-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]-2,3-dihydro-1H-inden-4-yl]acetic acid.

What is the SMILES notation for 2-[7-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]-2,3-dihydro-1H-inden-4-yl]acetic acid?

The canonical SMILES for 2-[7-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]-2,3-dihydro-1H-inden-4-yl]acetic acid is Cc1noc(-c2ccc(-c3ccc(CC(=O)O)c4c3CCC4)cc2)c1NC(=O)OC(C)c1ccccc1Cl.

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

The InChIKey is KLQRMJSKKJLJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClN2O5/c1-17-28(32-30(36)37-18(2)22-6-3-4-9-26(22)31)29(38-33-17)20-12-10-19(11-13-20)24-15-14-21(16-27(34)35)23-7-5-8-25(23)24/h3-4,6,9-15,18H,5,7-8,16H2,1-2H3,(H,32,36)(H,34,35).

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

2-[7-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]-2,3-dihydro-1H-inden-4-yl]acetic acid has a molecular weight of 531.01 g/mol, XLogP of 7.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]-2,3-dihydro-1H-inden-4-yl]acetic acid is sourced from PubChem (CID 71265223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).