2-fluoro-2,3-dimethyl-3-[2-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]cyclopropyl]oxirane

C23H23FO — CID 135072055

IUPAC2-fluoro-2,3-dimethyl-3-[2-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]cyclopropyl]oxirane
SMILESCC1(F)OC1(C)C1CC1c1ccc(/C=C/C=C/c2ccccc2)cc1
InChIInChI=1S/C23H23FO/c1-22(23(2,24)25-22)21-16-20(21)19-14-12-18(13-15-19)11-7-6-10-17-8-4-3-5-9-17/h3-15,20-21H,16H2,1-2H3/b10-6+,11-7+
InChIKeyIMLBJHBVTGVBLA-JMQWPVDRSA-N
MW334.43 g/mol
LogP5.99
Rot. Bonds5

About 2-fluoro-2,3-dimethyl-3-[2-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]cyclopropyl]oxirane

2-fluoro-2,3-dimethyl-3-[2-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]cyclopropyl]oxirane (PubChem CID 135072055) has the molecular formula C23H23FO and a molecular weight of 334.43 g/mol. Its IUPAC name is 2-fluoro-2,3-dimethyl-3-[2-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]cyclopropyl]oxirane.

Molecular Properties

Compound Name2-fluoro-2,3-dimethyl-3-[2-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]cyclopropyl]oxirane
PubChem CID135072055
Molecular FormulaC23H23FO
Molecular Weight334.43 g/mol
Exact Mass334.17
IUPAC Name2-fluoro-2,3-dimethyl-3-[2-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]cyclopropyl]oxirane
SMILESCC1(F)OC1(C)C1CC1c1ccc(/C=C/C=C/c2ccccc2)cc1
InChIInChI=1S/C23H23FO/c1-22(23(2,24)25-22)21-16-20(21)19-14-12-18(13-15-19)11-7-6-10-17-8-4-3-5-9-17/h3-15,20-21H,16H2,1-2H3/b10-6+,11-7+
InChIKeyIMLBJHBVTGVBLA-JMQWPVDRSA-N
XLogP5.99
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.43
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2,3-dimethyl-3-[2-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]cyclopropyl]oxirane?
The IUPAC name of 2-fluoro-2,3-dimethyl-3-[2-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]cyclopropyl]oxirane (CID 135072055) is 2-fluoro-2,3-dimethyl-3-[2-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]cyclopropyl]oxirane.
What is the SMILES notation for 2-fluoro-2,3-dimethyl-3-[2-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]cyclopropyl]oxirane?
The canonical SMILES for 2-fluoro-2,3-dimethyl-3-[2-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]cyclopropyl]oxirane is CC1(F)OC1(C)C1CC1c1ccc(/C=C/C=C/c2ccccc2)cc1.
What is the InChIKey of 2-fluoro-2,3-dimethyl-3-[2-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]cyclopropyl]oxirane?
The InChIKey is IMLBJHBVTGVBLA-JMQWPVDRSA-N. The full InChI is InChI=1S/C23H23FO/c1-22(23(2,24)25-22)21-16-20(21)19-14-12-18(13-15-19)11-7-6-10-17-8-4-3-5-9-17/h3-15,20-21H,16H2,1-2H3/b10-6+,11-7+.
What are the key properties of 2-fluoro-2,3-dimethyl-3-[2-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]cyclopropyl]oxirane?
2-fluoro-2,3-dimethyl-3-[2-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]cyclopropyl]oxirane has a molecular weight of 334.43 g/mol, XLogP of 5.99, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2,3-dimethyl-3-[2-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]cyclopropyl]oxirane is sourced from PubChem (CID 135072055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).