1-[3-cyclopropyl-1-(4-fluorophenyl)-2-(3-methoxybut-1-enyl)hepta-1,3-dienyl]-2-methylbenzene

C28H33FO — CID 123583214

IUPAC1-[3-cyclopropyl-1-(4-fluorophenyl)-2-(3-methoxybut-1-enyl)hepta-1,3-dienyl]-2-methylbenzene
SMILESCCCC=C(C(C=CC(C)OC)=C(c1ccc(F)cc1)c1ccccc1C)C1CC1
InChIInChI=1S/C28H33FO/c1-5-6-10-26(22-13-14-22)27(19-12-21(3)30-4)28(23-15-17-24(29)18-16-23)25-11-8-7-9-20(25)2/h7-12,15-19,21-22H,5-6,13-14H2,1-4H3
InChIKeyKBQPETNMXSQACX-UHFFFAOYSA-N
MW404.57 g/mol
LogP7.66
Rot. Bonds9

About 1-[3-cyclopropyl-1-(4-fluorophenyl)-2-(3-methoxybut-1-enyl)hepta-1,3-dienyl]-2-methylbenzene

1-[3-cyclopropyl-1-(4-fluorophenyl)-2-(3-methoxybut-1-enyl)hepta-1,3-dienyl]-2-methylbenzene (PubChem CID 123583214) has the molecular formula C28H33FO and a molecular weight of 404.57 g/mol. Its IUPAC name is 1-[3-cyclopropyl-1-(4-fluorophenyl)-2-(3-methoxybut-1-enyl)hepta-1,3-dienyl]-2-methylbenzene.

Molecular Properties

Compound Name1-[3-cyclopropyl-1-(4-fluorophenyl)-2-(3-methoxybut-1-enyl)hepta-1,3-dienyl]-2-methylbenzene
PubChem CID123583214
Molecular FormulaC28H33FO
Molecular Weight404.57 g/mol
Exact Mass404.25
IUPAC Name1-[3-cyclopropyl-1-(4-fluorophenyl)-2-(3-methoxybut-1-enyl)hepta-1,3-dienyl]-2-methylbenzene
SMILESCCCC=C(C(C=CC(C)OC)=C(c1ccc(F)cc1)c1ccccc1C)C1CC1
InChIInChI=1S/C28H33FO/c1-5-6-10-26(22-13-14-22)27(19-12-21(3)30-4)28(23-15-17-24(29)18-16-23)25-11-8-7-9-20(25)2/h7-12,15-19,21-22H,5-6,13-14H2,1-4H3
InChIKeyKBQPETNMXSQACX-UHFFFAOYSA-N
XLogP7.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.57
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-cyclopropyl-1-(4-fluorophenyl)-2-(3-methoxybut-1-enyl)hepta-1,3-dienyl]-2-methylbenzene?
The IUPAC name of 1-[3-cyclopropyl-1-(4-fluorophenyl)-2-(3-methoxybut-1-enyl)hepta-1,3-dienyl]-2-methylbenzene (CID 123583214) is 1-[3-cyclopropyl-1-(4-fluorophenyl)-2-(3-methoxybut-1-enyl)hepta-1,3-dienyl]-2-methylbenzene.
What is the SMILES notation for 1-[3-cyclopropyl-1-(4-fluorophenyl)-2-(3-methoxybut-1-enyl)hepta-1,3-dienyl]-2-methylbenzene?
The canonical SMILES for 1-[3-cyclopropyl-1-(4-fluorophenyl)-2-(3-methoxybut-1-enyl)hepta-1,3-dienyl]-2-methylbenzene is CCCC=C(C(C=CC(C)OC)=C(c1ccc(F)cc1)c1ccccc1C)C1CC1.
What is the InChIKey of 1-[3-cyclopropyl-1-(4-fluorophenyl)-2-(3-methoxybut-1-enyl)hepta-1,3-dienyl]-2-methylbenzene?
The InChIKey is KBQPETNMXSQACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FO/c1-5-6-10-26(22-13-14-22)27(19-12-21(3)30-4)28(23-15-17-24(29)18-16-23)25-11-8-7-9-20(25)2/h7-12,15-19,21-22H,5-6,13-14H2,1-4H3.
What are the key properties of 1-[3-cyclopropyl-1-(4-fluorophenyl)-2-(3-methoxybut-1-enyl)hepta-1,3-dienyl]-2-methylbenzene?
1-[3-cyclopropyl-1-(4-fluorophenyl)-2-(3-methoxybut-1-enyl)hepta-1,3-dienyl]-2-methylbenzene has a molecular weight of 404.57 g/mol, XLogP of 7.66, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-cyclopropyl-1-(4-fluorophenyl)-2-(3-methoxybut-1-enyl)hepta-1,3-dienyl]-2-methylbenzene is sourced from PubChem (CID 123583214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).