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

C30H27F2NO4 — CID 51351965

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

1-[4-[4-[4-(2,2-difluoro-1-hydroxy-4-phenylbutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 51351965) has the molecular formula C30H27F2NO4 and a molecular weight of 503.55 g/mol. Its IUPAC name is 1-[4-[4-[4-(2,2-difluoro-1-hydroxy-4-phenylbutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[4-[4-(2,2-difluoro-1-hydroxy-4-phenylbutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 51351965
• Molecular Formula: C30H27F2NO4
• Molecular Weight: 503.55 g/mol
• Exact Mass: 503.19
• IUPAC Name: 1-[4-[4-[4-(2,2-difluoro-1-hydroxy-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)c1C(O)C(F)(F)CCc1ccccc1
• InChI: InChI=1S/C30H27F2NO4/c1-19-25(27(34)30(31,32)16-15-20-5-3-2-4-6-20)26(37-33-19)23-9-7-21(8-10-23)22-11-13-24(14-12-22)29(17-18-29)28(35)36/h2-14,27,34H,15-18H2,1H3,(H,35,36)
• InChIKey: SFMGDDQBIHMRPT-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.55
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[4-[4-[4-(2,2-difluoro-1-hydroxy-4-phenylbutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 51351965) is 1-[4-[4-[4-(2,2-difluoro-1-hydroxy-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-(2,2-difluoro-1-hydroxy-4-phenylbutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[4-[4-[4-(2,2-difluoro-1-hydroxy-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)c1C(O)C(F)(F)CCc1ccccc1.

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

The InChIKey is SFMGDDQBIHMRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F2NO4/c1-19-25(27(34)30(31,32)16-15-20-5-3-2-4-6-20)26(37-33-19)23-9-7-21(8-10-23)22-11-13-24(14-12-22)29(17-18-29)28(35)36/h2-14,27,34H,15-18H2,1H3,(H,35,36).

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

1-[4-[4-[4-(2,2-difluoro-1-hydroxy-4-phenylbutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 503.55 g/mol, XLogP of 6.73, 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-(2,2-difluoro-1-hydroxy-4-phenylbutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 51351965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).