4-(4-but-3-enylphenyl)-1-[(3Z,5Z)-5-ethylhepta-1,3,5-trien-2-yl]-2-fluorobenzene

C25H27F — CID 131968614

IUPAC4-(4-but-3-enylphenyl)-1-[(3Z,5Z)-5-ethylhepta-1,3,5-trien-2-yl]-2-fluorobenzene
SMILESC=CCCc1ccc(-c2ccc(C(=C)/C=C\C(=C/C)CC)c(F)c2)cc1
InChIInChI=1S/C25H27F/c1-5-8-9-21-12-14-22(15-13-21)23-16-17-24(25(26)18-23)19(4)10-11-20(6-2)7-3/h5-6,10-18H,1,4,7-9H2,2-3H3/b11-10-,20-6-
InChIKeyZSIYPBBHEQPLBH-SDIQRDONSA-N
MW346.49 g/mol
LogP7.54
Rot. Bonds8

About 4-(4-but-3-enylphenyl)-1-[(3Z,5Z)-5-ethylhepta-1,3,5-trien-2-yl]-2-fluorobenzene

4-(4-but-3-enylphenyl)-1-[(3Z,5Z)-5-ethylhepta-1,3,5-trien-2-yl]-2-fluorobenzene (PubChem CID 131968614) has the molecular formula C25H27F and a molecular weight of 346.49 g/mol. Its IUPAC name is 4-(4-but-3-enylphenyl)-1-[(3Z,5Z)-5-ethylhepta-1,3,5-trien-2-yl]-2-fluorobenzene.

Molecular Properties

Compound Name4-(4-but-3-enylphenyl)-1-[(3Z,5Z)-5-ethylhepta-1,3,5-trien-2-yl]-2-fluorobenzene
PubChem CID131968614
Molecular FormulaC25H27F
Molecular Weight346.49 g/mol
Exact Mass346.21
IUPAC Name4-(4-but-3-enylphenyl)-1-[(3Z,5Z)-5-ethylhepta-1,3,5-trien-2-yl]-2-fluorobenzene
SMILESC=CCCc1ccc(-c2ccc(C(=C)/C=C\C(=C/C)CC)c(F)c2)cc1
InChIInChI=1S/C25H27F/c1-5-8-9-21-12-14-22(15-13-21)23-16-17-24(25(26)18-23)19(4)10-11-20(6-2)7-3/h5-6,10-18H,1,4,7-9H2,2-3H3/b11-10-,20-6-
InChIKeyZSIYPBBHEQPLBH-SDIQRDONSA-N
XLogP7.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.49
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-(4-but-3-enylphenyl)-2-fluoro-1-(4-propylphenyl)benzene
CID 118136047
4-(4-but-3-enylphenyl)-2-fluoro-1-(trifluoromethyl)benzene
CID 139764150
4-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-1,2-difluorobenzene
CID 139799047
1-but-3-enyl-4-(4-fluorophenyl)benzene
CID 59812328
1-(4-but-3-enylphenyl)-4-(4-ethylphenyl)-2-fluorobenzene;4-(4-but-3-enylphenyl)-1-(4-ethylphenyl)-2-fluorobenzene;1-(4-but-3-enylphenyl)-2-fluoro-4-(4-methylphenyl)benzene;4-(4-but-3-enylphenyl)-2-fluoro-1-(4-methylphenyl)benzene;4-(4-ethylphenyl)-2-fluoro-1-[4-[(E)-pent-3-enyl]phenyl]benzene
CID 161078313
4-(4-but-3-enylphenyl)-1-(difluoromethoxy)-2-fluorobenzene
CID 139764168
5-[4-(4-but-3-enylphenyl)-2-fluorophenyl]-2-chloro-1,3-difluorobenzene
CID 59207606
4-but-3-enyl-2-fluorobenzoyl chloride
CID 45081978
4-(4-but-3-enylphenyl)-1-(4-ethylcyclohexyl)-2-fluorobenzene
CID 139749384
2-but-3-enyl-6-[4-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl]phenyl]naphthalene
CID 68533355
2-but-3-enyl-6-(4-pentylphenyl)naphthalene
CID 139860505
6-(4-but-3-enylphenyl)-1-fluoro-2-(trifluoromethyl)naphthalene
CID 139855517

Frequently Asked Questions

What is the IUPAC name of 4-(4-but-3-enylphenyl)-1-[(3Z,5Z)-5-ethylhepta-1,3,5-trien-2-yl]-2-fluorobenzene?
The IUPAC name of 4-(4-but-3-enylphenyl)-1-[(3Z,5Z)-5-ethylhepta-1,3,5-trien-2-yl]-2-fluorobenzene (CID 131968614) is 4-(4-but-3-enylphenyl)-1-[(3Z,5Z)-5-ethylhepta-1,3,5-trien-2-yl]-2-fluorobenzene.
What is the SMILES notation for 4-(4-but-3-enylphenyl)-1-[(3Z,5Z)-5-ethylhepta-1,3,5-trien-2-yl]-2-fluorobenzene?
The canonical SMILES for 4-(4-but-3-enylphenyl)-1-[(3Z,5Z)-5-ethylhepta-1,3,5-trien-2-yl]-2-fluorobenzene is C=CCCc1ccc(-c2ccc(C(=C)/C=C\C(=C/C)CC)c(F)c2)cc1.
What is the InChIKey of 4-(4-but-3-enylphenyl)-1-[(3Z,5Z)-5-ethylhepta-1,3,5-trien-2-yl]-2-fluorobenzene?
The InChIKey is ZSIYPBBHEQPLBH-SDIQRDONSA-N. The full InChI is InChI=1S/C25H27F/c1-5-8-9-21-12-14-22(15-13-21)23-16-17-24(25(26)18-23)19(4)10-11-20(6-2)7-3/h5-6,10-18H,1,4,7-9H2,2-3H3/b11-10-,20-6-.
What are the key properties of 4-(4-but-3-enylphenyl)-1-[(3Z,5Z)-5-ethylhepta-1,3,5-trien-2-yl]-2-fluorobenzene?
4-(4-but-3-enylphenyl)-1-[(3Z,5Z)-5-ethylhepta-1,3,5-trien-2-yl]-2-fluorobenzene has a molecular weight of 346.49 g/mol, XLogP of 7.54, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-but-3-enylphenyl)-1-[(3Z,5Z)-5-ethylhepta-1,3,5-trien-2-yl]-2-fluorobenzene is sourced from PubChem (CID 131968614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).