1-butyl-4-[(2E,4E)-4-(4-ethylphenyl)-2-fluorohepta-2,4-dien-6-ynyl]benzene

C25H27F — CID 131995446

IUPAC1-butyl-4-[(2E,4E)-4-(4-ethylphenyl)-2-fluorohepta-2,4-dien-6-ynyl]benzene
SMILESC#C/C=C(\C=C(\F)Cc1ccc(CCCC)cc1)c1ccc(CC)cc1
InChIInChI=1S/C25H27F/c1-4-7-9-21-10-12-22(13-11-21)18-25(26)19-24(8-5-2)23-16-14-20(6-3)15-17-23/h2,8,10-17,19H,4,6-7,9,18H2,1,3H3/b24-8+,25-19+
InChIKeySLBAGJXYVDQDDJ-GZNHOLKUSA-N
MW346.49 g/mol
LogP6.70
Rot. Bonds8

About 1-butyl-4-[(2E,4E)-4-(4-ethylphenyl)-2-fluorohepta-2,4-dien-6-ynyl]benzene

1-butyl-4-[(2E,4E)-4-(4-ethylphenyl)-2-fluorohepta-2,4-dien-6-ynyl]benzene (PubChem CID 131995446) has the molecular formula C25H27F and a molecular weight of 346.49 g/mol. Its IUPAC name is 1-butyl-4-[(2E,4E)-4-(4-ethylphenyl)-2-fluorohepta-2,4-dien-6-ynyl]benzene.

Molecular Properties

Compound Name1-butyl-4-[(2E,4E)-4-(4-ethylphenyl)-2-fluorohepta-2,4-dien-6-ynyl]benzene
PubChem CID131995446
Molecular FormulaC25H27F
Molecular Weight346.49 g/mol
Exact Mass346.21
IUPAC Name1-butyl-4-[(2E,4E)-4-(4-ethylphenyl)-2-fluorohepta-2,4-dien-6-ynyl]benzene
SMILESC#C/C=C(\C=C(\F)Cc1ccc(CCCC)cc1)c1ccc(CC)cc1
InChIInChI=1S/C25H27F/c1-4-7-9-21-10-12-22(13-11-21)18-25(26)19-24(8-5-2)23-16-14-20(6-3)15-17-23/h2,8,10-17,19H,4,6-7,9,18H2,1,3H3/b24-8+,25-19+
InChIKeySLBAGJXYVDQDDJ-GZNHOLKUSA-N
XLogP6.70
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 ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 134174223
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1-butyl-4-(4-ethylphenyl)benzene;ethane
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1-ethyl-4-octacosylbenzene
CID 175218304
4-[(E)-2-(4-butylphenyl)-1,2-difluoroethenyl]-1-[2-(4-butylphenyl)ethynyl]-2-ethylbenzene
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1-butyl-4-[4-diazo-1-(4-ethylphenyl)buta-1,3-dienyl]benzene
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Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[(2E,4E)-4-(4-ethylphenyl)-2-fluorohepta-2,4-dien-6-ynyl]benzene?
The IUPAC name of 1-butyl-4-[(2E,4E)-4-(4-ethylphenyl)-2-fluorohepta-2,4-dien-6-ynyl]benzene (CID 131995446) is 1-butyl-4-[(2E,4E)-4-(4-ethylphenyl)-2-fluorohepta-2,4-dien-6-ynyl]benzene.
What is the SMILES notation for 1-butyl-4-[(2E,4E)-4-(4-ethylphenyl)-2-fluorohepta-2,4-dien-6-ynyl]benzene?
The canonical SMILES for 1-butyl-4-[(2E,4E)-4-(4-ethylphenyl)-2-fluorohepta-2,4-dien-6-ynyl]benzene is C#C/C=C(\C=C(\F)Cc1ccc(CCCC)cc1)c1ccc(CC)cc1.
What is the InChIKey of 1-butyl-4-[(2E,4E)-4-(4-ethylphenyl)-2-fluorohepta-2,4-dien-6-ynyl]benzene?
The InChIKey is SLBAGJXYVDQDDJ-GZNHOLKUSA-N. The full InChI is InChI=1S/C25H27F/c1-4-7-9-21-10-12-22(13-11-21)18-25(26)19-24(8-5-2)23-16-14-20(6-3)15-17-23/h2,8,10-17,19H,4,6-7,9,18H2,1,3H3/b24-8+,25-19+.
What are the key properties of 1-butyl-4-[(2E,4E)-4-(4-ethylphenyl)-2-fluorohepta-2,4-dien-6-ynyl]benzene?
1-butyl-4-[(2E,4E)-4-(4-ethylphenyl)-2-fluorohepta-2,4-dien-6-ynyl]benzene has a molecular weight of 346.49 g/mol, XLogP of 6.70, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[(2E,4E)-4-(4-ethylphenyl)-2-fluorohepta-2,4-dien-6-ynyl]benzene is sourced from PubChem (CID 131995446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).