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

C30H28N2O6 — CID 67479465

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

1-[4-[4-[4-[2-(4-methoxyphenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 67479465) has the molecular formula C30H28N2O6 and a molecular weight of 512.56 g/mol. Its IUPAC name is 1-[4-[4-[4-[2-(4-methoxyphenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[4-[4-[2-(4-methoxyphenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 67479465
• Molecular Formula: C30H28N2O6
• Molecular Weight: 512.56 g/mol
• Exact Mass: 512.19
• IUPAC Name: 1-[4-[4-[4-[2-(4-methoxyphenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• SMILES: COc1ccc(CCOC(=O)Nc2c(C)noc2-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)cc1
• InChI: InChI=1S/C30H28N2O6/c1-19-26(31-29(35)37-18-15-20-3-13-25(36-2)14-4-20)27(38-32-19)23-7-5-21(6-8-23)22-9-11-24(12-10-22)30(16-17-30)28(33)34/h3-14H,15-18H2,1-2H3,(H,31,35)(H,33,34)
• InChIKey: JKIHOLCEDRXOAC-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 110.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.56
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[4-[4-[4-[2-(4-methoxyphenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 67479465) is 1-[4-[4-[4-[2-(4-methoxyphenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

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

The canonical SMILES for 1-[4-[4-[4-[2-(4-methoxyphenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is COc1ccc(CCOC(=O)Nc2c(C)noc2-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)cc1.

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

The InChIKey is JKIHOLCEDRXOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O6/c1-19-26(31-29(35)37-18-15-20-3-13-25(36-2)14-4-20)27(38-32-19)23-7-5-21(6-8-23)22-9-11-24(12-10-22)30(16-17-30)28(33)34/h3-14H,15-18H2,1-2H3,(H,31,35)(H,33,34).

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

1-[4-[4-[4-[2-(4-methoxyphenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 512.56 g/mol, XLogP of 6.23, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[4-[2-(4-methoxyphenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 67479465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).