2-fluoro-4-(4-propylcyclohexyl)-1-[(2E,4E)-5-(4-propylcyclohexyl)hepta-2,4,6-trien-2-yl]benzene

C31H45F — CID 143091542

IUPAC2-fluoro-4-(4-propylcyclohexyl)-1-[(2E,4E)-5-(4-propylcyclohexyl)hepta-2,4,6-trien-2-yl]benzene
SMILESC=C/C(=C\C=C(/C)c1ccc(C2CCC(CCC)CC2)cc1F)C1CCC(CCC)CC1
InChIInChI=1S/C31H45F/c1-5-8-24-11-16-27(17-12-24)26(7-3)15-10-23(4)30-21-20-29(22-31(30)32)28-18-13-25(9-6-2)14-19-28/h7,10,15,20-22,24-25,27-28H,3,5-6,8-9,11-14,16-19H2,1-2,4H3/b23-10+,26-15+
InChIKeyVHRKALRIHZZPLZ-MUFLPOBQSA-N
MW436.70 g/mol
LogP10.02
Rot. Bonds9

About 2-fluoro-4-(4-propylcyclohexyl)-1-[(2E,4E)-5-(4-propylcyclohexyl)hepta-2,4,6-trien-2-yl]benzene

2-fluoro-4-(4-propylcyclohexyl)-1-[(2E,4E)-5-(4-propylcyclohexyl)hepta-2,4,6-trien-2-yl]benzene (PubChem CID 143091542) has the molecular formula C31H45F and a molecular weight of 436.70 g/mol. Its IUPAC name is 2-fluoro-4-(4-propylcyclohexyl)-1-[(2E,4E)-5-(4-propylcyclohexyl)hepta-2,4,6-trien-2-yl]benzene.

Molecular Properties

Compound Name2-fluoro-4-(4-propylcyclohexyl)-1-[(2E,4E)-5-(4-propylcyclohexyl)hepta-2,4,6-trien-2-yl]benzene
PubChem CID143091542
Molecular FormulaC31H45F
Molecular Weight436.70 g/mol
Exact Mass436.35
IUPAC Name2-fluoro-4-(4-propylcyclohexyl)-1-[(2E,4E)-5-(4-propylcyclohexyl)hepta-2,4,6-trien-2-yl]benzene
SMILESC=C/C(=C\C=C(/C)c1ccc(C2CCC(CCC)CC2)cc1F)C1CCC(CCC)CC1
InChIInChI=1S/C31H45F/c1-5-8-24-11-16-27(17-12-24)26(7-3)15-10-23(4)30-21-20-29(22-31(30)32)28-18-13-25(9-6-2)14-19-28/h7,10,15,20-22,24-25,27-28H,3,5-6,8-9,11-14,16-19H2,1-2,4H3/b23-10+,26-15+
InChIKeyVHRKALRIHZZPLZ-MUFLPOBQSA-N
XLogP10.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.70
LogP ≤ 510.02
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-[4-(4-butylcyclohexyl)-2-fluorophenyl]prop-2-en-1-one
CID 19101207
2-fluoro-1-[2-fluoro-4-(4-propylcyclohexyl)phenyl]propan-1-one
CID 56988629
5-[(Z)-1,2-difluoro-2-[2-fluoro-4-(4-propylcyclohexyl)phenyl]ethenyl]-1,2,3-trifluorobenzene
CID 89147445
2-fluoro-1-iodo-4-(4-propylcyclohexyl)benzene
CID 18681375
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CID 20657061
1-chloro-4-[1,2-difluoro-2-[2-fluoro-4-(4-propylcyclohexyl)phenyl]ethenyl]-2-fluorobenzene
CID 123874382
ethane;phenyl 2-fluoro-4-(4-propylcyclohexyl)benzoate
CID 91162362
2-prop-2-enyl-4-(4-propylcyclohexyl)phenol
CID 57348500
2-fluoro-4-(4-pentylcyclohexyl)benzoyl chloride
CID 54397331
2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]-1-[(3E,5E,7Z)-6,7,8-trifluoroocta-3,5,7-trien-4-yl]benzene
CID 130462328
[4-(trifluoromethoxy)phenyl] 2-fluoro-4-(4-propylcyclohexyl)benzoate
CID 71436680
1-ethyl-2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 14693031

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(4-propylcyclohexyl)-1-[(2E,4E)-5-(4-propylcyclohexyl)hepta-2,4,6-trien-2-yl]benzene?
The IUPAC name of 2-fluoro-4-(4-propylcyclohexyl)-1-[(2E,4E)-5-(4-propylcyclohexyl)hepta-2,4,6-trien-2-yl]benzene (CID 143091542) is 2-fluoro-4-(4-propylcyclohexyl)-1-[(2E,4E)-5-(4-propylcyclohexyl)hepta-2,4,6-trien-2-yl]benzene.
What is the SMILES notation for 2-fluoro-4-(4-propylcyclohexyl)-1-[(2E,4E)-5-(4-propylcyclohexyl)hepta-2,4,6-trien-2-yl]benzene?
The canonical SMILES for 2-fluoro-4-(4-propylcyclohexyl)-1-[(2E,4E)-5-(4-propylcyclohexyl)hepta-2,4,6-trien-2-yl]benzene is C=C/C(=C\C=C(/C)c1ccc(C2CCC(CCC)CC2)cc1F)C1CCC(CCC)CC1.
What is the InChIKey of 2-fluoro-4-(4-propylcyclohexyl)-1-[(2E,4E)-5-(4-propylcyclohexyl)hepta-2,4,6-trien-2-yl]benzene?
The InChIKey is VHRKALRIHZZPLZ-MUFLPOBQSA-N. The full InChI is InChI=1S/C31H45F/c1-5-8-24-11-16-27(17-12-24)26(7-3)15-10-23(4)30-21-20-29(22-31(30)32)28-18-13-25(9-6-2)14-19-28/h7,10,15,20-22,24-25,27-28H,3,5-6,8-9,11-14,16-19H2,1-2,4H3/b23-10+,26-15+.
What are the key properties of 2-fluoro-4-(4-propylcyclohexyl)-1-[(2E,4E)-5-(4-propylcyclohexyl)hepta-2,4,6-trien-2-yl]benzene?
2-fluoro-4-(4-propylcyclohexyl)-1-[(2E,4E)-5-(4-propylcyclohexyl)hepta-2,4,6-trien-2-yl]benzene has a molecular weight of 436.70 g/mol, XLogP of 10.02, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(4-propylcyclohexyl)-1-[(2E,4E)-5-(4-propylcyclohexyl)hepta-2,4,6-trien-2-yl]benzene is sourced from PubChem (CID 143091542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).