2-but-3-enyl-6-[1,2-difluoro-2-[4-[(E)-pent-3-enyl]cyclohexyl]ethenyl]-1-fluoronaphthalene

C27H31F3 — CID 139860885

IUPAC2-but-3-enyl-6-[1,2-difluoro-2-[4-[(E)-pent-3-enyl]cyclohexyl]ethenyl]-1-fluoronaphthalene
SMILESC=CCCc1ccc2cc(C(F)=C(F)C3CCC(CC/C=C/C)CC3)ccc2c1F
InChIInChI=1S/C27H31F3/c1-3-5-7-8-19-10-12-21(13-11-19)26(29)27(30)23-16-17-24-22(18-23)15-14-20(25(24)28)9-6-4-2/h3-5,14-19,21H,2,6-13H2,1H3/b5-3+,27-26?
InChIKeyZBLFWRNQQFQZJJ-NAQVWMEPSA-N
MW412.54 g/mol
LogP8.87
Rot. Bonds8

About 2-but-3-enyl-6-[1,2-difluoro-2-[4-[(E)-pent-3-enyl]cyclohexyl]ethenyl]-1-fluoronaphthalene

2-but-3-enyl-6-[1,2-difluoro-2-[4-[(E)-pent-3-enyl]cyclohexyl]ethenyl]-1-fluoronaphthalene (PubChem CID 139860885) has the molecular formula C27H31F3 and a molecular weight of 412.54 g/mol. Its IUPAC name is 2-but-3-enyl-6-[1,2-difluoro-2-[4-[(E)-pent-3-enyl]cyclohexyl]ethenyl]-1-fluoronaphthalene.

Molecular Properties

Compound Name2-but-3-enyl-6-[1,2-difluoro-2-[4-[(E)-pent-3-enyl]cyclohexyl]ethenyl]-1-fluoronaphthalene
PubChem CID139860885
Molecular FormulaC27H31F3
Molecular Weight412.54 g/mol
Exact Mass412.24
IUPAC Name2-but-3-enyl-6-[1,2-difluoro-2-[4-[(E)-pent-3-enyl]cyclohexyl]ethenyl]-1-fluoronaphthalene
SMILESC=CCCc1ccc2cc(C(F)=C(F)C3CCC(CC/C=C/C)CC3)ccc2c1F
InChIInChI=1S/C27H31F3/c1-3-5-7-8-19-10-12-21(13-11-19)26(29)27(30)23-16-17-24-22(18-23)15-14-20(25(24)28)9-6-4-2/h3-5,14-19,21H,2,6-13H2,1H3/b5-3+,27-26?
InChIKeyZBLFWRNQQFQZJJ-NAQVWMEPSA-N
XLogP8.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.54
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

6-[4-[2-(4-but-3-enylcyclohexyl)ethyl]cyclohexyl]-1-fluoro-2-[(E)-pent-3-enyl]naphthalene
CID 139863783
6-[2-(4-ethylcyclohexyl)-1,2-difluoroethenyl]-1-fluoro-2-propylnaphthalene
CID 139861695
6-[2-[4-(4-ethenylcyclohexyl)cyclohexyl]ethyl]-1-fluoro-2-[(E)-pent-3-enyl]naphthalene
CID 139861536
6-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethynyl]-1-fluoro-2-[(E)-pent-3-enyl]naphthalene
CID 139876937
3-[1,2-difluoro-2-[4-[(E)-pent-3-enyl]cyclohexyl]ethenyl]-1,2,8-trifluoro-7-propylnaphthalene
CID 139861546
3-but-3-enyl-7-[2-(4-but-3-enylcyclohexyl)-1,2-difluoroethenyl]-1,2,8-trifluoronaphthalene
CID 139861089
1-fluoro-6-[2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]ethyl]-2-propylnaphthalene
CID 139863231
7-(4-but-3-enylcyclohexyl)-1,2-difluoro-3-[(E)-pent-3-enyl]naphthalene
CID 139863275
2-but-3-enyl-6-[4-[2-(4-ethenylcyclohexyl)ethyl]cyclohexyl]-1-fluoronaphthalene
CID 139862071
6-[4-[2-(4-ethylcyclohexyl)ethyl]cyclohexyl]-1-fluoro-2-[(E)-pent-3-enyl]naphthalene
CID 139860944
2-but-3-enyl-1-fluoro-6-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]naphthalene
CID 139862364
2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]naphthalene
CID 139873730

Frequently Asked Questions

What is the IUPAC name of 2-but-3-enyl-6-[1,2-difluoro-2-[4-[(E)-pent-3-enyl]cyclohexyl]ethenyl]-1-fluoronaphthalene?
The IUPAC name of 2-but-3-enyl-6-[1,2-difluoro-2-[4-[(E)-pent-3-enyl]cyclohexyl]ethenyl]-1-fluoronaphthalene (CID 139860885) is 2-but-3-enyl-6-[1,2-difluoro-2-[4-[(E)-pent-3-enyl]cyclohexyl]ethenyl]-1-fluoronaphthalene.
What is the SMILES notation for 2-but-3-enyl-6-[1,2-difluoro-2-[4-[(E)-pent-3-enyl]cyclohexyl]ethenyl]-1-fluoronaphthalene?
The canonical SMILES for 2-but-3-enyl-6-[1,2-difluoro-2-[4-[(E)-pent-3-enyl]cyclohexyl]ethenyl]-1-fluoronaphthalene is C=CCCc1ccc2cc(C(F)=C(F)C3CCC(CC/C=C/C)CC3)ccc2c1F.
What is the InChIKey of 2-but-3-enyl-6-[1,2-difluoro-2-[4-[(E)-pent-3-enyl]cyclohexyl]ethenyl]-1-fluoronaphthalene?
The InChIKey is ZBLFWRNQQFQZJJ-NAQVWMEPSA-N. The full InChI is InChI=1S/C27H31F3/c1-3-5-7-8-19-10-12-21(13-11-19)26(29)27(30)23-16-17-24-22(18-23)15-14-20(25(24)28)9-6-4-2/h3-5,14-19,21H,2,6-13H2,1H3/b5-3+,27-26?.
What are the key properties of 2-but-3-enyl-6-[1,2-difluoro-2-[4-[(E)-pent-3-enyl]cyclohexyl]ethenyl]-1-fluoronaphthalene?
2-but-3-enyl-6-[1,2-difluoro-2-[4-[(E)-pent-3-enyl]cyclohexyl]ethenyl]-1-fluoronaphthalene has a molecular weight of 412.54 g/mol, XLogP of 8.87, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enyl-6-[1,2-difluoro-2-[4-[(E)-pent-3-enyl]cyclohexyl]ethenyl]-1-fluoronaphthalene is sourced from PubChem (CID 139860885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).