1-[4-[4-[4-(N-ethoxycarbonyl-3-methoxyanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C30H28N2O6 — CID 67479557

About 1-[4-[4-[4-(N-ethoxycarbonyl-3-methoxyanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[4-(N-ethoxycarbonyl-3-methoxyanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 67479557) has the molecular formula C30H28N2O6 and a molecular weight of 512.56 g/mol. Its IUPAC name is 1-[4-[4-[4-(N-ethoxycarbonyl-3-methoxyanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[4-[4-(N-ethoxycarbonyl-3-methoxyanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 67479557
• Molecular Formula: C30H28N2O6
• Molecular Weight: 512.56 g/mol
• Exact Mass: 512.19
• IUPAC Name: 1-[4-[4-[4-(N-ethoxycarbonyl-3-methoxyanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• SMILES: CCOC(=O)N(c1cccc(OC)c1)c1c(C)noc1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1
• InChI: InChI=1S/C30H28N2O6/c1-4-37-29(35)32(24-6-5-7-25(18-24)36-3)26-19(2)31-38-27(26)22-10-8-20(9-11-22)21-12-14-23(15-13-21)30(16-17-30)28(33)34/h5-15,18H,4,16-17H2,1-3H3,(H,33,34)
• InChIKey: LFRFPYKCVAHFEN-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 102.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.56
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-(N-ethoxycarbonyl-3-methoxyanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[4-[4-[4-(N-ethoxycarbonyl-3-methoxyanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 67479557) is 1-[4-[4-[4-(N-ethoxycarbonyl-3-methoxyanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[4-[4-[4-(N-ethoxycarbonyl-3-methoxyanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[4-[4-[4-(N-ethoxycarbonyl-3-methoxyanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is CCOC(=O)N(c1cccc(OC)c1)c1c(C)noc1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1.

What is the InChIKey of 1-[4-[4-[4-(N-ethoxycarbonyl-3-methoxyanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The InChIKey is LFRFPYKCVAHFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O6/c1-4-37-29(35)32(24-6-5-7-25(18-24)36-3)26-19(2)31-38-27(26)22-10-8-20(9-11-22)21-12-14-23(15-13-21)30(16-17-30)28(33)34/h5-15,18H,4,16-17H2,1-3H3,(H,33,34).

What are the key properties of 1-[4-[4-[4-(N-ethoxycarbonyl-3-methoxyanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

1-[4-[4-[4-(N-ethoxycarbonyl-3-methoxyanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 512.56 g/mol, XLogP of 6.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[4-(N-ethoxycarbonyl-3-methoxyanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 67479557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).