1-[4-[(Z)-3,6-dimethylideneoct-4-enyl]phenyl]-2,3-difluoro-4-propoxybenzene

C25H28F2O — CID 145339846

IUPAC1-[4-[(Z)-3,6-dimethylideneoct-4-enyl]phenyl]-2,3-difluoro-4-propoxybenzene
SMILESC=C(/C=C\C(=C)CCc1ccc(-c2ccc(OCCC)c(F)c2F)cc1)CC
InChIInChI=1S/C25H28F2O/c1-5-17-28-23-16-15-22(24(26)25(23)27)21-13-11-20(12-14-21)10-9-19(4)8-7-18(3)6-2/h7-8,11-16H,3-6,9-10,17H2,1-2H3/b8-7-
InChIKeyWJNNPKROURNHHG-FPLPWBNLSA-N
MW382.49 g/mol
LogP7.43
Rot. Bonds10

About 1-[4-[(Z)-3,6-dimethylideneoct-4-enyl]phenyl]-2,3-difluoro-4-propoxybenzene

1-[4-[(Z)-3,6-dimethylideneoct-4-enyl]phenyl]-2,3-difluoro-4-propoxybenzene (PubChem CID 145339846) has the molecular formula C25H28F2O and a molecular weight of 382.49 g/mol. Its IUPAC name is 1-[4-[(Z)-3,6-dimethylideneoct-4-enyl]phenyl]-2,3-difluoro-4-propoxybenzene.

Molecular Properties

Compound Name1-[4-[(Z)-3,6-dimethylideneoct-4-enyl]phenyl]-2,3-difluoro-4-propoxybenzene
PubChem CID145339846
Molecular FormulaC25H28F2O
Molecular Weight382.49 g/mol
Exact Mass382.21
IUPAC Name1-[4-[(Z)-3,6-dimethylideneoct-4-enyl]phenyl]-2,3-difluoro-4-propoxybenzene
SMILESC=C(/C=C\C(=C)CCc1ccc(-c2ccc(OCCC)c(F)c2F)cc1)CC
InChIInChI=1S/C25H28F2O/c1-5-17-28-23-16-15-22(24(26)25(23)27)21-13-11-20(12-14-21)10-9-19(4)8-7-18(3)6-2/h7-8,11-16H,3-6,9-10,17H2,1-2H3/b8-7-
InChIKeyWJNNPKROURNHHG-FPLPWBNLSA-N
XLogP7.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.49
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,3-difluoro-1-propoxy-4-[(4Z,8Z)-3,6,7,10-tetramethylidenedodeca-4,8-dienyl]benzene
CID 145339827
2,3-difluoro-1-propoxy-4-[(4Z,8Z)-3,6,7,10-tetramethylidenedodeca-4,8-dienyl]benzene;ethane
CID 145339826
2-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]ethanol
CID 118022111
2,3-difluoro-1-[4-(4-methylphenyl)phenyl]-4-propoxybenzene
CID 145339830
1-(4-but-3-enylphenyl)-2,3-difluoro-4-pentoxybenzene
CID 20621671
2,3-difluoro-1-hept-6-enoxy-4-[4-(4-heptylphenyl)phenyl]benzene
CID 102170800
1-dodecoxy-4-[4-(4-dodecylphenyl)phenyl]-2,3-difluorobenzene
CID 54324637
1-[4-(4-dodecylphenyl)phenyl]-2,3-difluoro-4-pentoxybenzene
CID 54557700
1-decoxy-2,3-difluoro-4-[4-(4-pentylphenyl)phenyl]benzene
CID 54447288
1-ethoxy-2,3-difluoro-4-[(2E,4Z)-6-methylidene-8-(4-propylphenyl)octa-2,4-dien-3-yl]benzene
CID 138534906
1-[4-[2-[4-(4-but-3-enylphenyl)phenyl]ethyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 154607362
2,3-difluoro-1-[3-fluoro-4-(4-pentylphenyl)phenyl]-4-pentoxybenzene
CID 121369863

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(Z)-3,6-dimethylideneoct-4-enyl]phenyl]-2,3-difluoro-4-propoxybenzene?
The IUPAC name of 1-[4-[(Z)-3,6-dimethylideneoct-4-enyl]phenyl]-2,3-difluoro-4-propoxybenzene (CID 145339846) is 1-[4-[(Z)-3,6-dimethylideneoct-4-enyl]phenyl]-2,3-difluoro-4-propoxybenzene.
What is the SMILES notation for 1-[4-[(Z)-3,6-dimethylideneoct-4-enyl]phenyl]-2,3-difluoro-4-propoxybenzene?
The canonical SMILES for 1-[4-[(Z)-3,6-dimethylideneoct-4-enyl]phenyl]-2,3-difluoro-4-propoxybenzene is C=C(/C=C\C(=C)CCc1ccc(-c2ccc(OCCC)c(F)c2F)cc1)CC.
What is the InChIKey of 1-[4-[(Z)-3,6-dimethylideneoct-4-enyl]phenyl]-2,3-difluoro-4-propoxybenzene?
The InChIKey is WJNNPKROURNHHG-FPLPWBNLSA-N. The full InChI is InChI=1S/C25H28F2O/c1-5-17-28-23-16-15-22(24(26)25(23)27)21-13-11-20(12-14-21)10-9-19(4)8-7-18(3)6-2/h7-8,11-16H,3-6,9-10,17H2,1-2H3/b8-7-.
What are the key properties of 1-[4-[(Z)-3,6-dimethylideneoct-4-enyl]phenyl]-2,3-difluoro-4-propoxybenzene?
1-[4-[(Z)-3,6-dimethylideneoct-4-enyl]phenyl]-2,3-difluoro-4-propoxybenzene has a molecular weight of 382.49 g/mol, XLogP of 7.43, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(Z)-3,6-dimethylideneoct-4-enyl]phenyl]-2,3-difluoro-4-propoxybenzene is sourced from PubChem (CID 145339846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).