1-butyl-4-[(3Z,5E)-7-(4-ethylphenyl)-5-fluorohepta-1,3,5-trien-4-yl]benzene

C25H29F — CID 134174223

IUPAC1-butyl-4-[(3Z,5E)-7-(4-ethylphenyl)-5-fluorohepta-1,3,5-trien-4-yl]benzene
SMILESC=C/C=C(C(\F)=C/Cc1ccc(CC)cc1)/c1ccc(CCCC)cc1
InChIInChI=1S/C25H29F/c1-4-7-9-21-14-17-23(18-15-21)24(8-5-2)25(26)19-16-22-12-10-20(6-3)11-13-22/h5,8,10-15,17-19H,2,4,6-7,9,16H2,1,3H3/b24-8-,25-19+
InChIKeyQALGVYGWZAOPQR-XKMXKTNISA-N
MW348.51 g/mol
LogP7.26
Rot. Bonds9

About 1-butyl-4-[(3Z,5E)-7-(4-ethylphenyl)-5-fluorohepta-1,3,5-trien-4-yl]benzene

1-butyl-4-[(3Z,5E)-7-(4-ethylphenyl)-5-fluorohepta-1,3,5-trien-4-yl]benzene (PubChem CID 134174223) has the molecular formula C25H29F and a molecular weight of 348.51 g/mol. Its IUPAC name is 1-butyl-4-[(3Z,5E)-7-(4-ethylphenyl)-5-fluorohepta-1,3,5-trien-4-yl]benzene.

Molecular Properties

Compound Name1-butyl-4-[(3Z,5E)-7-(4-ethylphenyl)-5-fluorohepta-1,3,5-trien-4-yl]benzene
PubChem CID134174223
Molecular FormulaC25H29F
Molecular Weight348.51 g/mol
Exact Mass348.23
IUPAC Name1-butyl-4-[(3Z,5E)-7-(4-ethylphenyl)-5-fluorohepta-1,3,5-trien-4-yl]benzene
SMILESC=C/C=C(C(\F)=C/Cc1ccc(CC)cc1)/c1ccc(CCCC)cc1
InChIInChI=1S/C25H29F/c1-4-7-9-21-14-17-23(18-15-21)24(8-5-2)25(26)19-16-22-12-10-20(6-3)11-13-22/h5,8,10-15,17-19H,2,4,6-7,9,16H2,1,3H3/b24-8-,25-19+
InChIKeyQALGVYGWZAOPQR-XKMXKTNISA-N
XLogP7.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.51
LogP ≤ 57.26
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

1-butyl-4-penta-2,4-dien-2-ylbenzene
CID 123525800
1-butyl-4-[(3Z)-5-(4-ethylphenyl)-3,4-difluorohexa-1,3,5-trien-2-yl]benzene
CID 118911708
1-butyl-4-[3-(4-butylphenyl)buta-1,3-dien-2-yl]benzene
CID 122396068
1-(3,3-difluoroprop-2-enyl)-4-(4-octylphenyl)benzene
CID 19842694
2-(4-butylphenyl)prop-2-en-1-ol
CID 58735370
1-butyl-4-[(2E,4E)-4-(4-ethylphenyl)-2-fluorohepta-2,4-dien-6-ynyl]benzene
CID 131995446
1-pentyl-4-prop-2-enylbenzene
CID 24721930
1-butyl-4-(4-ethylphenyl)benzene;ethane
CID 145367281
(1Z,3E)-3-(4-ethylphenyl)hexa-1,3,5-trien-1-amine
CID 118425061
1-ethyl-4-octacosylbenzene
CID 175218304
1-hexyl-4-prop-2-enylbenzene
CID 91099375
1-butyl-4-[4-diazo-1-(4-ethylphenyl)buta-1,3-dienyl]benzene;ethane;palladium(2+)
CID 87960509

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[(3Z,5E)-7-(4-ethylphenyl)-5-fluorohepta-1,3,5-trien-4-yl]benzene?
The IUPAC name of 1-butyl-4-[(3Z,5E)-7-(4-ethylphenyl)-5-fluorohepta-1,3,5-trien-4-yl]benzene (CID 134174223) is 1-butyl-4-[(3Z,5E)-7-(4-ethylphenyl)-5-fluorohepta-1,3,5-trien-4-yl]benzene.
What is the SMILES notation for 1-butyl-4-[(3Z,5E)-7-(4-ethylphenyl)-5-fluorohepta-1,3,5-trien-4-yl]benzene?
The canonical SMILES for 1-butyl-4-[(3Z,5E)-7-(4-ethylphenyl)-5-fluorohepta-1,3,5-trien-4-yl]benzene is C=C/C=C(C(\F)=C/Cc1ccc(CC)cc1)/c1ccc(CCCC)cc1.
What is the InChIKey of 1-butyl-4-[(3Z,5E)-7-(4-ethylphenyl)-5-fluorohepta-1,3,5-trien-4-yl]benzene?
The InChIKey is QALGVYGWZAOPQR-XKMXKTNISA-N. The full InChI is InChI=1S/C25H29F/c1-4-7-9-21-14-17-23(18-15-21)24(8-5-2)25(26)19-16-22-12-10-20(6-3)11-13-22/h5,8,10-15,17-19H,2,4,6-7,9,16H2,1,3H3/b24-8-,25-19+.
What are the key properties of 1-butyl-4-[(3Z,5E)-7-(4-ethylphenyl)-5-fluorohepta-1,3,5-trien-4-yl]benzene?
1-butyl-4-[(3Z,5E)-7-(4-ethylphenyl)-5-fluorohepta-1,3,5-trien-4-yl]benzene has a molecular weight of 348.51 g/mol, XLogP of 7.26, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[(3Z,5E)-7-(4-ethylphenyl)-5-fluorohepta-1,3,5-trien-4-yl]benzene is sourced from PubChem (CID 134174223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).