3-[2-[4-(4-ethenylcyclohexyl)cyclohexyl]ethyl]-1,2-difluoro-3-[(E)-pent-3-enyl]-2H-naphthalene

C31H42F2 — CID 139861992

IUPAC3-[2-[4-(4-ethenylcyclohexyl)cyclohexyl]ethyl]-1,2-difluoro-3-[(E)-pent-3-enyl]-2H-naphthalene
SMILESC=CC1CCC(C2CCC(CCC3(CC/C=C/C)C=c4ccccc4=C(F)C3F)CC2)CC1
InChIInChI=1S/C31H42F2/c1-3-5-8-20-31(22-27-9-6-7-10-28(27)29(32)30(31)33)21-19-24-13-17-26(18-14-24)25-15-11-23(4-2)12-16-25/h3-7,9-10,22-26,30H,2,8,11-21H2,1H3/b5-3+
InChIKeyUUHLDJFDJWOCMF-HWKANZROSA-N
MW452.67 g/mol
LogP7.82
Rot. Bonds8

About 3-[2-[4-(4-ethenylcyclohexyl)cyclohexyl]ethyl]-1,2-difluoro-3-[(E)-pent-3-enyl]-2H-naphthalene

3-[2-[4-(4-ethenylcyclohexyl)cyclohexyl]ethyl]-1,2-difluoro-3-[(E)-pent-3-enyl]-2H-naphthalene (PubChem CID 139861992) has the molecular formula C31H42F2 and a molecular weight of 452.67 g/mol. Its IUPAC name is 3-[2-[4-(4-ethenylcyclohexyl)cyclohexyl]ethyl]-1,2-difluoro-3-[(E)-pent-3-enyl]-2H-naphthalene.

Molecular Properties

Compound Name3-[2-[4-(4-ethenylcyclohexyl)cyclohexyl]ethyl]-1,2-difluoro-3-[(E)-pent-3-enyl]-2H-naphthalene
PubChem CID139861992
Molecular FormulaC31H42F2
Molecular Weight452.67 g/mol
Exact Mass452.33
IUPAC Name3-[2-[4-(4-ethenylcyclohexyl)cyclohexyl]ethyl]-1,2-difluoro-3-[(E)-pent-3-enyl]-2H-naphthalene
SMILESC=CC1CCC(C2CCC(CCC3(CC/C=C/C)C=c4ccccc4=C(F)C3F)CC2)CC1
InChIInChI=1S/C31H42F2/c1-3-5-8-20-31(22-27-9-6-7-10-28(27)29(32)30(31)33)21-19-24-13-17-26(18-14-24)25-15-11-23(4-2)12-16-25/h3-7,9-10,22-26,30H,2,8,11-21H2,1H3/b5-3+
InChIKeyUUHLDJFDJWOCMF-HWKANZROSA-N
XLogP7.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.67
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3-[2-[4-(4-ethenylcyclohexyl)cyclohexyl]ethyl]-1,2-difluoro-3-[(E)-pent-3-enyl]-2H-naphthalene with MolForge

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Related Compounds

3-[2-[4-(4-but-3-enylcyclohexyl)cyclohexyl]ethyl]-1,2-difluoro-3-[(E)-pent-3-enyl]-2H-naphthalene
CID 139861316
3-but-3-enyl-3-[2-[4-(4-ethylcyclohexyl)phenyl]ethyl]-1,2-difluoro-2H-naphthalene
CID 139863522
3-but-3-enyl-1,2-difluoro-3-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]-2H-naphthalene
CID 139861711
3-but-3-enyl-3-[4-[2-(4-ethylcyclohexyl)ethyl]cyclohexyl]-1,2-difluoro-2H-naphthalene
CID 139862654
1-(4-ethenylcyclohexyl)-4-[(E)-pent-3-enyl]cycloheptane
CID 142082200
6-[2-[4-(4-ethenylcyclohexyl)cyclohexyl]ethyl]-1-fluoro-2-[(E)-pent-3-enyl]naphthalene
CID 139861536
1-ethenyl-4-[(E)-4-[4-[(E)-pent-3-enyl]cyclohexyl]but-1-enyl]cyclohexane
CID 19070123
1-but-3-enyl-4-(4-methylcyclohexyl)cyclohexane;1-ethenyl-4-(4-ethenylcyclohexyl)cyclohexane;1-ethenyl-4-(4-methylcyclohexyl)cyclohexane;1-ethenyl-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexane;1-methyl-4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexane;1-methyl-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexane;molecular hydrogen;1-[(E)-prop-1-enyl]-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexane
CID 161342779
1-but-3-enyl-4-(4-methylcyclohexyl)cyclohexane;1-ethenyl-4-(4-methylcyclohexyl)cyclohexane;1-methyl-4-(4-methylcyclohexyl)cyclohexane;1-methyl-4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexane;1-methyl-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexane;molecular hydrogen
CID 158903641
1,4-bis(4-ethenylcyclohexyl)cyclohexane;1-but-3-enyl-4-(4-methylcyclohexyl)cyclohexane;1-[(E)-2-(4-ethenylcyclohexyl)ethenyl]-4-(4-methylcyclohexyl)cyclohexane;1-(4-ethenylcyclohexyl)-4-(4-methylcyclohexyl)cyclohexane;1-ethenyl-4-(4-ethenylcyclohexyl)cyclohexane;1-ethenyl-4-[(E)-2-[4-(4-ethenylcyclohexyl)cyclohexyl]ethenyl]cyclohexane;1-ethenyl-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexane;1-methyl-4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexane;molecular hydrogen
CID 157307820
[(2S)-1-[4-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]cyclohexyl]propan-2-yl]benzene
CID 91009695
1-but-3-enyl-4-(4-but-3-enylcyclohexyl)cyclohexane;1-but-3-enyl-4-(4-ethenylcyclohexyl)cyclohexane;1-but-3-enyl-4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexane;1-but-3-enyl-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexane;1-(2,2-difluoroethenyl)-4-(4-ethenylcyclohexyl)cyclohexane;1-ethenyl-4-(4-ethenylcyclohexyl)cyclohexane;1-ethenyl-4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexane;1-ethenyl-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexane;1-[(E)-pent-3-enyl]-4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexane;1-[(E)-pent-3-enyl]-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexane;1-[(E)-prop-1-enyl]-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexane
CID 158770701

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(4-ethenylcyclohexyl)cyclohexyl]ethyl]-1,2-difluoro-3-[(E)-pent-3-enyl]-2H-naphthalene?
The IUPAC name of 3-[2-[4-(4-ethenylcyclohexyl)cyclohexyl]ethyl]-1,2-difluoro-3-[(E)-pent-3-enyl]-2H-naphthalene (CID 139861992) is 3-[2-[4-(4-ethenylcyclohexyl)cyclohexyl]ethyl]-1,2-difluoro-3-[(E)-pent-3-enyl]-2H-naphthalene.
What is the SMILES notation for 3-[2-[4-(4-ethenylcyclohexyl)cyclohexyl]ethyl]-1,2-difluoro-3-[(E)-pent-3-enyl]-2H-naphthalene?
The canonical SMILES for 3-[2-[4-(4-ethenylcyclohexyl)cyclohexyl]ethyl]-1,2-difluoro-3-[(E)-pent-3-enyl]-2H-naphthalene is C=CC1CCC(C2CCC(CCC3(CC/C=C/C)C=c4ccccc4=C(F)C3F)CC2)CC1.
What is the InChIKey of 3-[2-[4-(4-ethenylcyclohexyl)cyclohexyl]ethyl]-1,2-difluoro-3-[(E)-pent-3-enyl]-2H-naphthalene?
The InChIKey is UUHLDJFDJWOCMF-HWKANZROSA-N. The full InChI is InChI=1S/C31H42F2/c1-3-5-8-20-31(22-27-9-6-7-10-28(27)29(32)30(31)33)21-19-24-13-17-26(18-14-24)25-15-11-23(4-2)12-16-25/h3-7,9-10,22-26,30H,2,8,11-21H2,1H3/b5-3+.
What are the key properties of 3-[2-[4-(4-ethenylcyclohexyl)cyclohexyl]ethyl]-1,2-difluoro-3-[(E)-pent-3-enyl]-2H-naphthalene?
3-[2-[4-(4-ethenylcyclohexyl)cyclohexyl]ethyl]-1,2-difluoro-3-[(E)-pent-3-enyl]-2H-naphthalene has a molecular weight of 452.67 g/mol, XLogP of 7.82, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(4-ethenylcyclohexyl)cyclohexyl]ethyl]-1,2-difluoro-3-[(E)-pent-3-enyl]-2H-naphthalene is sourced from PubChem (CID 139861992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).