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

C31H28F3NO4 — CID 51351927

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

1-[4-[4-[4-[1-hydroxy-4-[2-(trifluoromethyl)phenyl]butyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 51351927) has the molecular formula C31H28F3NO4 and a molecular weight of 535.56 g/mol. Its IUPAC name is 1-[4-[4-[4-[1-hydroxy-4-[2-(trifluoromethyl)phenyl]butyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[4-[4-[1-hydroxy-4-[2-(trifluoromethyl)phenyl]butyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 51351927
• Molecular Formula: C31H28F3NO4
• Molecular Weight: 535.56 g/mol
• Exact Mass: 535.20
• IUPAC Name: 1-[4-[4-[4-[1-hydroxy-4-[2-(trifluoromethyl)phenyl]butyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• SMILES: Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1C(O)CCCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C31H28F3NO4/c1-19-27(26(36)8-4-6-22-5-2-3-7-25(22)31(32,33)34)28(39-35-19)23-11-9-20(10-12-23)21-13-15-24(16-14-21)30(17-18-30)29(37)38/h2-3,5,7,9-16,26,36H,4,6,8,17-18H2,1H3,(H,37,38)
• InChIKey: SYRHJZLWNNLMGH-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.56
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[4-[4-[4-[1-hydroxy-4-[2-(trifluoromethyl)phenyl]butyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 51351927) is 1-[4-[4-[4-[1-hydroxy-4-[2-(trifluoromethyl)phenyl]butyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

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

The canonical SMILES for 1-[4-[4-[4-[1-hydroxy-4-[2-(trifluoromethyl)phenyl]butyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1C(O)CCCc1ccccc1C(F)(F)F.

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

The InChIKey is SYRHJZLWNNLMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3NO4/c1-19-27(26(36)8-4-6-22-5-2-3-7-25(22)31(32,33)34)28(39-35-19)23-11-9-20(10-12-23)21-13-15-24(16-14-21)30(17-18-30)29(37)38/h2-3,5,7,9-16,26,36H,4,6,8,17-18H2,1H3,(H,37,38).

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

1-[4-[4-[4-[1-hydroxy-4-[2-(trifluoromethyl)phenyl]butyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 535.56 g/mol, XLogP of 7.51, 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-[1-hydroxy-4-[2-(trifluoromethyl)phenyl]butyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 51351927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).