1-[4-[4-[4-(4-hydroxy-3,3-dimethyl-4-phenylbutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C32H33NO4 — CID 66577379

About 1-[4-[4-[4-(4-hydroxy-3,3-dimethyl-4-phenylbutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[4-(4-hydroxy-3,3-dimethyl-4-phenylbutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 66577379) has the molecular formula C32H33NO4 and a molecular weight of 495.62 g/mol. Its IUPAC name is 1-[4-[4-[4-(4-hydroxy-3,3-dimethyl-4-phenylbutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[4-[4-(4-hydroxy-3,3-dimethyl-4-phenylbutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 66577379
• Molecular Formula: C32H33NO4
• Molecular Weight: 495.62 g/mol
• Exact Mass: 495.24
• IUPAC Name: 1-[4-[4-[4-(4-hydroxy-3,3-dimethyl-4-phenylbutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• SMILES: Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1CCC(C)(C)C(O)c1ccccc1
• InChI: InChI=1S/C32H33NO4/c1-21-27(17-18-31(2,3)29(34)25-7-5-4-6-8-25)28(37-33-21)24-11-9-22(10-12-24)23-13-15-26(16-14-23)32(19-20-32)30(35)36/h4-16,29,34H,17-20H2,1-3H3,(H,35,36)
• InChIKey: URGPLQVJZVPTNL-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.62
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[4-[4-[4-(4-hydroxy-3,3-dimethyl-4-phenylbutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 66577379) is 1-[4-[4-[4-(4-hydroxy-3,3-dimethyl-4-phenylbutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

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

The canonical SMILES for 1-[4-[4-[4-(4-hydroxy-3,3-dimethyl-4-phenylbutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1CCC(C)(C)C(O)c1ccccc1.

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

The InChIKey is URGPLQVJZVPTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33NO4/c1-21-27(17-18-31(2,3)29(34)25-7-5-4-6-8-25)28(37-33-21)24-11-9-22(10-12-24)23-13-15-26(16-14-23)32(19-20-32)30(35)36/h4-16,29,34H,17-20H2,1-3H3,(H,35,36).

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

1-[4-[4-[4-(4-hydroxy-3,3-dimethyl-4-phenylbutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 495.62 g/mol, XLogP of 7.13, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[4-(4-hydroxy-3,3-dimethyl-4-phenylbutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 66577379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).