1-but-3-enyl-4-[4-(difluoromethoxy)phenyl]benzene

C17H16F2O — CID 139764185

IUPAC1-but-3-enyl-4-[4-(difluoromethoxy)phenyl]benzene
SMILESC=CCCc1ccc(-c2ccc(OC(F)F)cc2)cc1
InChIInChI=1S/C17H16F2O/c1-2-3-4-13-5-7-14(8-6-13)15-9-11-16(12-10-15)20-17(18)19/h2,5-12,17H,1,3-4H2
InChIKeyWCPTWHMZCAUDTF-UHFFFAOYSA-N
MW274.31 g/mol
LogP5.07
Rot. Bonds6

About 1-but-3-enyl-4-[4-(difluoromethoxy)phenyl]benzene

1-but-3-enyl-4-[4-(difluoromethoxy)phenyl]benzene (PubChem CID 139764185) has the molecular formula C17H16F2O and a molecular weight of 274.31 g/mol. Its IUPAC name is 1-but-3-enyl-4-[4-(difluoromethoxy)phenyl]benzene.

Molecular Properties

Compound Name1-but-3-enyl-4-[4-(difluoromethoxy)phenyl]benzene
PubChem CID139764185
Molecular FormulaC17H16F2O
Molecular Weight274.31 g/mol
Exact Mass274.12
IUPAC Name1-but-3-enyl-4-[4-(difluoromethoxy)phenyl]benzene
SMILESC=CCCc1ccc(-c2ccc(OC(F)F)cc2)cc1
InChIInChI=1S/C17H16F2O/c1-2-3-4-13-5-7-14(8-6-13)15-9-11-16(12-10-15)20-17(18)19/h2,5-12,17H,1,3-4H2
InChIKeyWCPTWHMZCAUDTF-UHFFFAOYSA-N
XLogP5.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.31
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(difluoromethoxy)-4-prop-2-enylbenzene
CID 142914126
4-(4-but-3-enylphenyl)-1-(difluoromethoxy)-2-fluorobenzene
CID 139764168
1-but-3-enyl-4-(4-fluorophenyl)benzene
CID 59812328
1-(difluoromethoxy)-4-(4-propylphenyl)benzene;octane
CID 161273010
1-(difluoromethoxy)-4-(4-heptylphenyl)benzene
CID 19436442
1-(difluoromethoxy)-4-[2-(4-methoxyphenyl)ethyl]benzene
CID 19436013
2-(4-but-3-enylphenyl)-3-(difluoromethoxy)-1-fluoro-6-methoxynaphthalene
CID 139863466
3-[4-(difluoromethoxy)phenyl]propan-1-amine
CID 53275741
2-[4-(difluoromethoxy)phenyl]ethanol;ethane
CID 142357995
1-but-3-enyl-4-(4-isothiocyanatophenyl)benzene
CID 22152659
1-[fluoro(fluoro)methoxy]-4-phenylbenzene
CID 172516407
2-but-3-enyl-6-[4-(difluoromethoxy)phenyl]naphthalene;2-[4-(difluoromethoxy)-3-fluorophenyl]-6-ethylnaphthalene;2-[4-(difluoromethoxy)phenyl]-6-heptylnaphthalene
CID 161476362

Frequently Asked Questions

What is the IUPAC name of 1-but-3-enyl-4-[4-(difluoromethoxy)phenyl]benzene?
The IUPAC name of 1-but-3-enyl-4-[4-(difluoromethoxy)phenyl]benzene (CID 139764185) is 1-but-3-enyl-4-[4-(difluoromethoxy)phenyl]benzene.
What is the SMILES notation for 1-but-3-enyl-4-[4-(difluoromethoxy)phenyl]benzene?
The canonical SMILES for 1-but-3-enyl-4-[4-(difluoromethoxy)phenyl]benzene is C=CCCc1ccc(-c2ccc(OC(F)F)cc2)cc1.
What is the InChIKey of 1-but-3-enyl-4-[4-(difluoromethoxy)phenyl]benzene?
The InChIKey is WCPTWHMZCAUDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2O/c1-2-3-4-13-5-7-14(8-6-13)15-9-11-16(12-10-15)20-17(18)19/h2,5-12,17H,1,3-4H2.
What are the key properties of 1-but-3-enyl-4-[4-(difluoromethoxy)phenyl]benzene?
1-but-3-enyl-4-[4-(difluoromethoxy)phenyl]benzene has a molecular weight of 274.31 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enyl-4-[4-(difluoromethoxy)phenyl]benzene is sourced from PubChem (CID 139764185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).