1-butyl-4-[(3Z)-5-(4-ethylphenyl)-3,4-difluorohexa-1,3,5-trien-2-yl]benzene

C24H26F2 — CID 118911708

IUPAC1-butyl-4-[(3Z)-5-(4-ethylphenyl)-3,4-difluorohexa-1,3,5-trien-2-yl]benzene
SMILESC=C(/C(F)=C(/F)C(=C)c1ccc(CCCC)cc1)c1ccc(CC)cc1
InChIInChI=1S/C24H26F2/c1-5-7-8-20-11-15-22(16-12-20)18(4)24(26)23(25)17(3)21-13-9-19(6-2)10-14-21/h9-16H,3-8H2,1-2H3/b24-23-
InChIKeyLAUMXHAYGFJWSO-VHXPQNKSSA-N
MW352.47 g/mol
LogP7.47
Rot. Bonds8

About 1-butyl-4-[(3Z)-5-(4-ethylphenyl)-3,4-difluorohexa-1,3,5-trien-2-yl]benzene

1-butyl-4-[(3Z)-5-(4-ethylphenyl)-3,4-difluorohexa-1,3,5-trien-2-yl]benzene (PubChem CID 118911708) has the molecular formula C24H26F2 and a molecular weight of 352.47 g/mol. Its IUPAC name is 1-butyl-4-[(3Z)-5-(4-ethylphenyl)-3,4-difluorohexa-1,3,5-trien-2-yl]benzene.

Molecular Properties

Compound Name1-butyl-4-[(3Z)-5-(4-ethylphenyl)-3,4-difluorohexa-1,3,5-trien-2-yl]benzene
PubChem CID118911708
Molecular FormulaC24H26F2
Molecular Weight352.47 g/mol
Exact Mass352.20
IUPAC Name1-butyl-4-[(3Z)-5-(4-ethylphenyl)-3,4-difluorohexa-1,3,5-trien-2-yl]benzene
SMILESC=C(/C(F)=C(/F)C(=C)c1ccc(CCCC)cc1)c1ccc(CC)cc1
InChIInChI=1S/C24H26F2/c1-5-7-8-20-11-15-22(16-12-20)18(4)24(26)23(25)17(3)21-13-9-19(6-2)10-14-21/h9-16H,3-8H2,1-2H3/b24-23-
InChIKeyLAUMXHAYGFJWSO-VHXPQNKSSA-N
XLogP7.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.47
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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methyl 2-(4-pentylphenyl)prop-2-enoate
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CID 10493183

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[(3Z)-5-(4-ethylphenyl)-3,4-difluorohexa-1,3,5-trien-2-yl]benzene?
The IUPAC name of 1-butyl-4-[(3Z)-5-(4-ethylphenyl)-3,4-difluorohexa-1,3,5-trien-2-yl]benzene (CID 118911708) is 1-butyl-4-[(3Z)-5-(4-ethylphenyl)-3,4-difluorohexa-1,3,5-trien-2-yl]benzene.
What is the SMILES notation for 1-butyl-4-[(3Z)-5-(4-ethylphenyl)-3,4-difluorohexa-1,3,5-trien-2-yl]benzene?
The canonical SMILES for 1-butyl-4-[(3Z)-5-(4-ethylphenyl)-3,4-difluorohexa-1,3,5-trien-2-yl]benzene is C=C(/C(F)=C(/F)C(=C)c1ccc(CCCC)cc1)c1ccc(CC)cc1.
What is the InChIKey of 1-butyl-4-[(3Z)-5-(4-ethylphenyl)-3,4-difluorohexa-1,3,5-trien-2-yl]benzene?
The InChIKey is LAUMXHAYGFJWSO-VHXPQNKSSA-N. The full InChI is InChI=1S/C24H26F2/c1-5-7-8-20-11-15-22(16-12-20)18(4)24(26)23(25)17(3)21-13-9-19(6-2)10-14-21/h9-16H,3-8H2,1-2H3/b24-23-.
What are the key properties of 1-butyl-4-[(3Z)-5-(4-ethylphenyl)-3,4-difluorohexa-1,3,5-trien-2-yl]benzene?
1-butyl-4-[(3Z)-5-(4-ethylphenyl)-3,4-difluorohexa-1,3,5-trien-2-yl]benzene has a molecular weight of 352.47 g/mol, XLogP of 7.47, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[(3Z)-5-(4-ethylphenyl)-3,4-difluorohexa-1,3,5-trien-2-yl]benzene is sourced from PubChem (CID 118911708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).