1-[4-[4-[4-[4-(3-fluorophenyl)-2-methylbutyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C30H28FNO3 — CID 162248494

About 1-[4-[4-[4-[4-(3-fluorophenyl)-2-methylbutyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[4-[4-(3-fluorophenyl)-2-methylbutyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 162248494) has the molecular formula C30H28FNO3 and a molecular weight of 469.56 g/mol. Its IUPAC name is 1-[4-[4-[4-[4-(3-fluorophenyl)-2-methylbutyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[4-[4-[4-(3-fluorophenyl)-2-methylbutyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 162248494
• Molecular Formula: C30H28FNO3
• Molecular Weight: 469.56 g/mol
• Exact Mass: 469.21
• IUPAC Name: 1-[4-[4-[4-[4-(3-fluorophenyl)-2-methylbutyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• SMILES: CC(CCc1cccc(F)c1)Cc1cnoc1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1
• InChI: InChI=1S/C30H28FNO3/c1-20(5-6-21-3-2-4-27(31)18-21)17-25-19-32-35-28(25)24-9-7-22(8-10-24)23-11-13-26(14-12-23)30(15-16-30)29(33)34/h2-4,7-14,18-20H,5-6,15-17H2,1H3,(H,33,34)
• InChIKey: ZXQXKWKAGVXYAC-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 63.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.56
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 1-[4-[4-[4-[4-(3-fluorophenyl)-2-methylbutyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 162248494) is 1-[4-[4-[4-[4-(3-fluorophenyl)-2-methylbutyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

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

The canonical SMILES for 1-[4-[4-[4-[4-(3-fluorophenyl)-2-methylbutyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is CC(CCc1cccc(F)c1)Cc1cnoc1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1.

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

The InChIKey is ZXQXKWKAGVXYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FNO3/c1-20(5-6-21-3-2-4-27(31)18-21)17-25-19-32-35-28(25)24-9-7-22(8-10-24)23-11-13-26(14-12-23)30(15-16-30)29(33)34/h2-4,7-14,18-20H,5-6,15-17H2,1H3,(H,33,34).

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

1-[4-[4-[4-[4-(3-fluorophenyl)-2-methylbutyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 469.56 g/mol, XLogP of 7.08, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[4-[4-(3-fluorophenyl)-2-methylbutyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 162248494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).