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

C33H28N2O3 — CID 147206128

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

1-[4-[4-[3-methyl-4-[[5-(2-methylphenyl)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 147206128) has the molecular formula C33H28N2O3 and a molecular weight of 500.60 g/mol. Its IUPAC name is 1-[4-[4-[3-methyl-4-[[5-(2-methylphenyl)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[4-[3-methyl-4-[[5-(2-methylphenyl)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 147206128
• Molecular Formula: C33H28N2O3
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.21
• IUPAC Name: 1-[4-[4-[3-methyl-4-[[5-(2-methylphenyl)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• SMILES: Cc1ccccc1-c1cncc(Cc2c(C)noc2-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1
• InChI: InChI=1S/C33H28N2O3/c1-21-5-3-4-6-29(21)27-17-23(19-34-20-27)18-30-22(2)35-38-31(30)26-9-7-24(8-10-26)25-11-13-28(14-12-25)33(15-16-33)32(36)37/h3-14,17,19-20H,15-16,18H2,1-2H3,(H,36,37)
• InChIKey: CEHQKHXYWOAYSP-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 76.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[4-[4-[3-methyl-4-[[5-(2-methylphenyl)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 147206128) is 1-[4-[4-[3-methyl-4-[[5-(2-methylphenyl)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

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

The canonical SMILES for 1-[4-[4-[3-methyl-4-[[5-(2-methylphenyl)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is Cc1ccccc1-c1cncc(Cc2c(C)noc2-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1.

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

The InChIKey is CEHQKHXYWOAYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N2O3/c1-21-5-3-4-6-29(21)27-17-23(19-34-20-27)18-30-22(2)35-38-31(30)26-9-7-24(8-10-26)25-11-13-28(14-12-25)33(15-16-33)32(36)37/h3-14,17,19-20H,15-16,18H2,1-2H3,(H,36,37).

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

1-[4-[4-[3-methyl-4-[[5-(2-methylphenyl)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 500.60 g/mol, XLogP of 7.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[3-methyl-4-[[5-(2-methylphenyl)-3-pyridinyl]methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 147206128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).