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

C31H31NO4 — CID 66577383

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

1-[4-[4-[4-(4-hydroxy-2-methyl-4-phenylbutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 66577383) has the molecular formula C31H31NO4 and a molecular weight of 481.59 g/mol. Its IUPAC name is 1-[4-[4-[4-(4-hydroxy-2-methyl-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-2-methyl-4-phenylbutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 66577383
• Molecular Formula: C31H31NO4
• Molecular Weight: 481.59 g/mol
• Exact Mass: 481.23
• IUPAC Name: 1-[4-[4-[4-(4-hydroxy-2-methyl-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)c1CC(C)CC(O)c1ccccc1
• InChI: InChI=1S/C31H31NO4/c1-20(19-28(33)24-6-4-3-5-7-24)18-27-21(2)32-36-29(27)25-10-8-22(9-11-25)23-12-14-26(15-13-23)31(16-17-31)30(34)35/h3-15,20,28,33H,16-19H2,1-2H3,(H,34,35)
• InChIKey: MKIJOCURYRCNGC-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.59
LogP ≤ 5	6.74
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-2-methyl-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-2-methyl-4-phenylbutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 66577383) is 1-[4-[4-[4-(4-hydroxy-2-methyl-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-2-methyl-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-2-methyl-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)c1CC(C)CC(O)c1ccccc1.

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

The InChIKey is MKIJOCURYRCNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31NO4/c1-20(19-28(33)24-6-4-3-5-7-24)18-27-21(2)32-36-29(27)25-10-8-22(9-11-25)23-12-14-26(15-13-23)31(16-17-31)30(34)35/h3-15,20,28,33H,16-19H2,1-2H3,(H,34,35).

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

1-[4-[4-[4-(4-hydroxy-2-methyl-4-phenylbutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 481.59 g/mol, XLogP of 6.74, 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-2-methyl-4-phenylbutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 66577383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).