1-[4-[4-[3-methyl-4-[3-methyl-4-(4-propan-2-ylphenyl)but-1-enyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C34H35NO3 — CID 66578739

About 1-[4-[4-[3-methyl-4-[3-methyl-4-(4-propan-2-ylphenyl)but-1-enyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[3-methyl-4-[3-methyl-4-(4-propan-2-ylphenyl)but-1-enyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 66578739) has the molecular formula C34H35NO3 and a molecular weight of 505.66 g/mol. Its IUPAC name is 1-[4-[4-[3-methyl-4-[3-methyl-4-(4-propan-2-ylphenyl)but-1-enyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[4-[3-methyl-4-[3-methyl-4-(4-propan-2-ylphenyl)but-1-enyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 66578739
• Molecular Formula: C34H35NO3
• Molecular Weight: 505.66 g/mol
• Exact Mass: 505.26
• IUPAC Name: 1-[4-[4-[3-methyl-4-[3-methyl-4-(4-propan-2-ylphenyl)but-1-enyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• SMILES: Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1C=CC(C)Cc1ccc(C(C)C)cc1
• InChI: InChI=1S/C34H35NO3/c1-22(2)26-8-6-25(7-9-26)21-23(3)5-18-31-24(4)35-38-32(31)29-12-10-27(11-13-29)28-14-16-30(17-15-28)34(19-20-34)33(36)37/h5-18,22-23H,19-21H2,1-4H3,(H,36,37)
• InChIKey: QFMTXDFKEFIXEV-UHFFFAOYSA-N
• XLogP: 8.45
• TPSA: 63.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.66
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 1-[4-[4-[3-methyl-4-[3-methyl-4-(4-propan-2-ylphenyl)but-1-enyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 66578739) is 1-[4-[4-[3-methyl-4-[3-methyl-4-(4-propan-2-ylphenyl)but-1-enyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

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

The canonical SMILES for 1-[4-[4-[3-methyl-4-[3-methyl-4-(4-propan-2-ylphenyl)but-1-enyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1C=CC(C)Cc1ccc(C(C)C)cc1.

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

The InChIKey is QFMTXDFKEFIXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35NO3/c1-22(2)26-8-6-25(7-9-26)21-23(3)5-18-31-24(4)35-38-32(31)29-12-10-27(11-13-29)28-14-16-30(17-15-28)34(19-20-34)33(36)37/h5-18,22-23H,19-21H2,1-4H3,(H,36,37).

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

1-[4-[4-[3-methyl-4-[3-methyl-4-(4-propan-2-ylphenyl)but-1-enyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 505.66 g/mol, XLogP of 8.45, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[3-methyl-4-[3-methyl-4-(4-propan-2-ylphenyl)but-1-enyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 66578739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).