2-[2-[4-[(E)-4-(4-tert-butylphenyl)-3-methylbut-1-enyl]phenyl]cyclopropyl]-3-fluoro-2,3-dimethyloxirane

C28H35FO — CID 135072056

About 2-[2-[4-[(E)-4-(4-tert-butylphenyl)-3-methylbut-1-enyl]phenyl]cyclopropyl]-3-fluoro-2,3-dimethyloxirane

2-[2-[4-[(E)-4-(4-tert-butylphenyl)-3-methylbut-1-enyl]phenyl]cyclopropyl]-3-fluoro-2,3-dimethyloxirane (PubChem CID 135072056) has the molecular formula C28H35FO and a molecular weight of 406.59 g/mol. Its IUPAC name is 2-[2-[4-[(E)-4-(4-tert-butylphenyl)-3-methylbut-1-enyl]phenyl]cyclopropyl]-3-fluoro-2,3-dimethyloxirane.

Molecular Properties

• Compound Name: 2-[2-[4-[(E)-4-(4-tert-butylphenyl)-3-methylbut-1-enyl]phenyl]cyclopropyl]-3-fluoro-2,3-dimethyloxirane
• PubChem CID: 135072056
• Molecular Formula: C28H35FO
• Molecular Weight: 406.59 g/mol
• Exact Mass: 406.27
• IUPAC Name: 2-[2-[4-[(E)-4-(4-tert-butylphenyl)-3-methylbut-1-enyl]phenyl]cyclopropyl]-3-fluoro-2,3-dimethyloxirane
• SMILES: CC(/C=C/c1ccc(C2CC2C2(C)OC2(C)F)cc1)Cc1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C28H35FO/c1-19(17-21-11-15-23(16-12-21)26(2,3)4)7-8-20-9-13-22(14-10-20)24-18-25(24)27(5)28(6,29)30-27/h7-16,19,24-25H,17-18H2,1-6H3/b8-7+
• InChIKey: BMSPNZKRMMPYOC-BQYQJAHWSA-N
• XLogP: 7.45
• TPSA: 12.53 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.59
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(E)-4-(4-tert-butylphenyl)-3-methylbut-1-enyl]phenyl]cyclopropyl]-3-fluoro-2,3-dimethyloxirane?

The IUPAC name of 2-[2-[4-[(E)-4-(4-tert-butylphenyl)-3-methylbut-1-enyl]phenyl]cyclopropyl]-3-fluoro-2,3-dimethyloxirane (CID 135072056) is 2-[2-[4-[(E)-4-(4-tert-butylphenyl)-3-methylbut-1-enyl]phenyl]cyclopropyl]-3-fluoro-2,3-dimethyloxirane.

What is the SMILES notation for 2-[2-[4-[(E)-4-(4-tert-butylphenyl)-3-methylbut-1-enyl]phenyl]cyclopropyl]-3-fluoro-2,3-dimethyloxirane?

The canonical SMILES for 2-[2-[4-[(E)-4-(4-tert-butylphenyl)-3-methylbut-1-enyl]phenyl]cyclopropyl]-3-fluoro-2,3-dimethyloxirane is CC(/C=C/c1ccc(C2CC2C2(C)OC2(C)F)cc1)Cc1ccc(C(C)(C)C)cc1.

What is the InChIKey of 2-[2-[4-[(E)-4-(4-tert-butylphenyl)-3-methylbut-1-enyl]phenyl]cyclopropyl]-3-fluoro-2,3-dimethyloxirane?

The InChIKey is BMSPNZKRMMPYOC-BQYQJAHWSA-N. The full InChI is InChI=1S/C28H35FO/c1-19(17-21-11-15-23(16-12-21)26(2,3)4)7-8-20-9-13-22(14-10-20)24-18-25(24)27(5)28(6,29)30-27/h7-16,19,24-25H,17-18H2,1-6H3/b8-7+.

What are the key properties of 2-[2-[4-[(E)-4-(4-tert-butylphenyl)-3-methylbut-1-enyl]phenyl]cyclopropyl]-3-fluoro-2,3-dimethyloxirane?

2-[2-[4-[(E)-4-(4-tert-butylphenyl)-3-methylbut-1-enyl]phenyl]cyclopropyl]-3-fluoro-2,3-dimethyloxirane has a molecular weight of 406.59 g/mol, XLogP of 7.45, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[(E)-4-(4-tert-butylphenyl)-3-methylbut-1-enyl]phenyl]cyclopropyl]-3-fluoro-2,3-dimethyloxirane is sourced from PubChem (CID 135072056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).