1-[4-[4-(difluoromethoxy)phenyl]phenyl]-2-fluoro-4-hex-4-enylbenzene

C25H23F3O — CID 54000160

IUPAC1-[4-[4-(difluoromethoxy)phenyl]phenyl]-2-fluoro-4-hex-4-enylbenzene
SMILESCC=CCCCc1ccc(-c2ccc(-c3ccc(OC(F)F)cc3)cc2)c(F)c1
InChIInChI=1S/C25H23F3O/c1-2-3-4-5-6-18-7-16-23(24(26)17-18)21-10-8-19(9-11-21)20-12-14-22(15-13-20)29-25(27)28/h2-3,7-17,25H,4-6H2,1H3
InChIKeyKKZLAHJRUSAXBA-UHFFFAOYSA-N
MW396.45 g/mol
LogP7.66
Rot. Bonds8

About 1-[4-[4-(difluoromethoxy)phenyl]phenyl]-2-fluoro-4-hex-4-enylbenzene

1-[4-[4-(difluoromethoxy)phenyl]phenyl]-2-fluoro-4-hex-4-enylbenzene (PubChem CID 54000160) has the molecular formula C25H23F3O and a molecular weight of 396.45 g/mol. Its IUPAC name is 1-[4-[4-(difluoromethoxy)phenyl]phenyl]-2-fluoro-4-hex-4-enylbenzene.

Molecular Properties

Compound Name1-[4-[4-(difluoromethoxy)phenyl]phenyl]-2-fluoro-4-hex-4-enylbenzene
PubChem CID54000160
Molecular FormulaC25H23F3O
Molecular Weight396.45 g/mol
Exact Mass396.17
IUPAC Name1-[4-[4-(difluoromethoxy)phenyl]phenyl]-2-fluoro-4-hex-4-enylbenzene
SMILESCC=CCCCc1ccc(-c2ccc(-c3ccc(OC(F)F)cc3)cc2)c(F)c1
InChIInChI=1S/C25H23F3O/c1-2-3-4-5-6-18-7-16-23(24(26)17-18)21-10-8-19(9-11-21)20-12-14-22(15-13-20)29-25(27)28/h2-3,7-17,25H,4-6H2,1H3
InChIKeyKKZLAHJRUSAXBA-UHFFFAOYSA-N
XLogP7.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.45
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(difluoromethoxy)phenyl]phenyl]-2-fluoro-4-hex-4-enylbenzene?
The IUPAC name of 1-[4-[4-(difluoromethoxy)phenyl]phenyl]-2-fluoro-4-hex-4-enylbenzene (CID 54000160) is 1-[4-[4-(difluoromethoxy)phenyl]phenyl]-2-fluoro-4-hex-4-enylbenzene.
What is the SMILES notation for 1-[4-[4-(difluoromethoxy)phenyl]phenyl]-2-fluoro-4-hex-4-enylbenzene?
The canonical SMILES for 1-[4-[4-(difluoromethoxy)phenyl]phenyl]-2-fluoro-4-hex-4-enylbenzene is CC=CCCCc1ccc(-c2ccc(-c3ccc(OC(F)F)cc3)cc2)c(F)c1.
What is the InChIKey of 1-[4-[4-(difluoromethoxy)phenyl]phenyl]-2-fluoro-4-hex-4-enylbenzene?
The InChIKey is KKZLAHJRUSAXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3O/c1-2-3-4-5-6-18-7-16-23(24(26)17-18)21-10-8-19(9-11-21)20-12-14-22(15-13-20)29-25(27)28/h2-3,7-17,25H,4-6H2,1H3.
What are the key properties of 1-[4-[4-(difluoromethoxy)phenyl]phenyl]-2-fluoro-4-hex-4-enylbenzene?
1-[4-[4-(difluoromethoxy)phenyl]phenyl]-2-fluoro-4-hex-4-enylbenzene has a molecular weight of 396.45 g/mol, XLogP of 7.66, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(difluoromethoxy)phenyl]phenyl]-2-fluoro-4-hex-4-enylbenzene is sourced from PubChem (CID 54000160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).