1-[(E)-4-fluorobut-3-enyl]-4-(4-pentylphenyl)benzene

C21H25F — CID 19798797

IUPAC1-[(E)-4-fluorobut-3-enyl]-4-(4-pentylphenyl)benzene
SMILESCCCCCc1ccc(-c2ccc(CC/C=C/F)cc2)cc1
InChIInChI=1S/C21H25F/c1-2-3-4-7-18-9-13-20(14-10-18)21-15-11-19(12-16-21)8-5-6-17-22/h6,9-17H,2-5,7-8H2,1H3/b17-6+
InChIKeySPJLSLXCXBXMHA-UBKPWBPPSA-N
MW296.43 g/mol
LogP6.50
Rot. Bonds8

About 1-[(E)-4-fluorobut-3-enyl]-4-(4-pentylphenyl)benzene

1-[(E)-4-fluorobut-3-enyl]-4-(4-pentylphenyl)benzene (PubChem CID 19798797) has the molecular formula C21H25F and a molecular weight of 296.43 g/mol. Its IUPAC name is 1-[(E)-4-fluorobut-3-enyl]-4-(4-pentylphenyl)benzene.

Molecular Properties

Compound Name1-[(E)-4-fluorobut-3-enyl]-4-(4-pentylphenyl)benzene
PubChem CID19798797
Molecular FormulaC21H25F
Molecular Weight296.43 g/mol
Exact Mass296.19
IUPAC Name1-[(E)-4-fluorobut-3-enyl]-4-(4-pentylphenyl)benzene
SMILESCCCCCc1ccc(-c2ccc(CC/C=C/F)cc2)cc1
InChIInChI=1S/C21H25F/c1-2-3-4-7-18-9-13-20(14-10-18)21-15-11-19(12-16-21)8-5-6-17-22/h6,9-17H,2-5,7-8H2,1H3/b17-6+
InChIKeySPJLSLXCXBXMHA-UBKPWBPPSA-N
XLogP6.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.43
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-octyl-4-(4-octylphenyl)benzene
CID 22766415
1-[4-[(E)-4-fluorobut-3-enyl]cyclohexyl]-4-(4-pentylphenyl)benzene
CID 19798695
1-(4,4-difluorobut-3-enyl)-4-(4-nonylphenyl)benzene
CID 19842723
1-fluoro-4-[4-(8-fluorooct-7-enyl)phenyl]benzene
CID 54280038
1-fluoro-4-[4-[(E)-7-fluorohept-6-enyl]phenyl]benzene
CID 19798855
1-(4-pentylphenyl)-4-[2-(4-propylphenyl)ethyl]benzene
CID 19906985
1-but-3-enyl-4-hexylbenzene
CID 91077567
1-[4-[(E)-3-fluoroprop-2-enyl]cyclohexyl]-4-(4-pentylphenyl)benzene
CID 67864648
1,2-difluoro-4-[4-[(E)-7-fluorohept-6-enyl]phenyl]benzene
CID 19798792
1,2-difluoro-4-[4-(8-fluorooct-7-enyl)phenyl]benzene
CID 54556893
1,2-difluoro-4-[4-(7-fluorohept-6-enyl)phenyl]benzene
CID 54186156
1-pentadecyl-4-phenylbenzene
CID 57166115

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-fluorobut-3-enyl]-4-(4-pentylphenyl)benzene?
The IUPAC name of 1-[(E)-4-fluorobut-3-enyl]-4-(4-pentylphenyl)benzene (CID 19798797) is 1-[(E)-4-fluorobut-3-enyl]-4-(4-pentylphenyl)benzene.
What is the SMILES notation for 1-[(E)-4-fluorobut-3-enyl]-4-(4-pentylphenyl)benzene?
The canonical SMILES for 1-[(E)-4-fluorobut-3-enyl]-4-(4-pentylphenyl)benzene is CCCCCc1ccc(-c2ccc(CC/C=C/F)cc2)cc1.
What is the InChIKey of 1-[(E)-4-fluorobut-3-enyl]-4-(4-pentylphenyl)benzene?
The InChIKey is SPJLSLXCXBXMHA-UBKPWBPPSA-N. The full InChI is InChI=1S/C21H25F/c1-2-3-4-7-18-9-13-20(14-10-18)21-15-11-19(12-16-21)8-5-6-17-22/h6,9-17H,2-5,7-8H2,1H3/b17-6+.
What are the key properties of 1-[(E)-4-fluorobut-3-enyl]-4-(4-pentylphenyl)benzene?
1-[(E)-4-fluorobut-3-enyl]-4-(4-pentylphenyl)benzene has a molecular weight of 296.43 g/mol, XLogP of 6.50, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-fluorobut-3-enyl]-4-(4-pentylphenyl)benzene is sourced from PubChem (CID 19798797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).