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

C33H46F2 — CID 139861316

IUPAC3-[2-[4-(4-but-3-enylcyclohexyl)cyclohexyl]ethyl]-1,2-difluoro-3-[(E)-pent-3-enyl]-2H-naphthalene
SMILESC=CCCC1CCC(C2CCC(CCC3(CC/C=C/C)C=c4ccccc4=C(F)C3F)CC2)CC1
InChIInChI=1S/C33H46F2/c1-3-5-9-22-33(24-29-11-7-8-12-30(29)31(34)32(33)35)23-21-26-15-19-28(20-16-26)27-17-13-25(14-18-27)10-6-4-2/h3-5,7-8,11-12,24-28,32H,2,6,9-10,13-23H2,1H3/b5-3+
InChIKeyJECWOIDWAIFLRS-HWKANZROSA-N
MW480.73 g/mol
LogP8.60
Rot. Bonds10

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

3-[2-[4-(4-but-3-enylcyclohexyl)cyclohexyl]ethyl]-1,2-difluoro-3-[(E)-pent-3-enyl]-2H-naphthalene (PubChem CID 139861316) has the molecular formula C33H46F2 and a molecular weight of 480.73 g/mol. Its IUPAC name is 3-[2-[4-(4-but-3-enylcyclohexyl)cyclohexyl]ethyl]-1,2-difluoro-3-[(E)-pent-3-enyl]-2H-naphthalene.

Molecular Properties

Compound Name3-[2-[4-(4-but-3-enylcyclohexyl)cyclohexyl]ethyl]-1,2-difluoro-3-[(E)-pent-3-enyl]-2H-naphthalene
PubChem CID139861316
Molecular FormulaC33H46F2
Molecular Weight480.73 g/mol
Exact Mass480.36
IUPAC Name3-[2-[4-(4-but-3-enylcyclohexyl)cyclohexyl]ethyl]-1,2-difluoro-3-[(E)-pent-3-enyl]-2H-naphthalene
SMILESC=CCCC1CCC(C2CCC(CCC3(CC/C=C/C)C=c4ccccc4=C(F)C3F)CC2)CC1
InChIInChI=1S/C33H46F2/c1-3-5-9-22-33(24-29-11-7-8-12-30(29)31(34)32(33)35)23-21-26-15-19-28(20-16-26)27-17-13-25(14-18-27)10-6-4-2/h3-5,7-8,11-12,24-28,32H,2,6,9-10,13-23H2,1H3/b5-3+
InChIKeyJECWOIDWAIFLRS-HWKANZROSA-N
XLogP8.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.73
LogP ≤ 58.60
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

3-[2-[4-(4-ethenylcyclohexyl)cyclohexyl]ethyl]-1,2-difluoro-3-[(E)-pent-3-enyl]-2H-naphthalene
CID 139861992
3-but-3-enyl-3-[2-[4-(4-ethylcyclohexyl)phenyl]ethyl]-1,2-difluoro-2H-naphthalene
CID 139863522
3-but-3-enyl-3-[4-[2-(4-ethylcyclohexyl)ethyl]cyclohexyl]-1,2-difluoro-2H-naphthalene
CID 139862654
[(2S)-1-[4-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]cyclohexyl]propan-2-yl]benzene
CID 91009695
1-but-3-enyl-4-(4-methylcyclohexyl)cyclohexane
CID 20683482
1-(but-2-enoxymethyl)-4-(4-but-3-enylcyclohexyl)cyclohexane
CID 56628373
1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-methylbenzene;1-methyl-4-[4-[(E)-pent-3-enyl]phenyl]benzene
CID 158251328
methane;1-methyl-4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexane
CID 145124798
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-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-ethylcyclohexyl)cyclohexane
CID 53487174
1-(4-ethenylcyclohexyl)-4-[(E)-pent-3-enyl]cycloheptane
CID 142082200

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(4-but-3-enylcyclohexyl)cyclohexyl]ethyl]-1,2-difluoro-3-[(E)-pent-3-enyl]-2H-naphthalene?
The IUPAC name of 3-[2-[4-(4-but-3-enylcyclohexyl)cyclohexyl]ethyl]-1,2-difluoro-3-[(E)-pent-3-enyl]-2H-naphthalene (CID 139861316) is 3-[2-[4-(4-but-3-enylcyclohexyl)cyclohexyl]ethyl]-1,2-difluoro-3-[(E)-pent-3-enyl]-2H-naphthalene.
What is the SMILES notation for 3-[2-[4-(4-but-3-enylcyclohexyl)cyclohexyl]ethyl]-1,2-difluoro-3-[(E)-pent-3-enyl]-2H-naphthalene?
The canonical SMILES for 3-[2-[4-(4-but-3-enylcyclohexyl)cyclohexyl]ethyl]-1,2-difluoro-3-[(E)-pent-3-enyl]-2H-naphthalene is C=CCCC1CCC(C2CCC(CCC3(CC/C=C/C)C=c4ccccc4=C(F)C3F)CC2)CC1.
What is the InChIKey of 3-[2-[4-(4-but-3-enylcyclohexyl)cyclohexyl]ethyl]-1,2-difluoro-3-[(E)-pent-3-enyl]-2H-naphthalene?
The InChIKey is JECWOIDWAIFLRS-HWKANZROSA-N. The full InChI is InChI=1S/C33H46F2/c1-3-5-9-22-33(24-29-11-7-8-12-30(29)31(34)32(33)35)23-21-26-15-19-28(20-16-26)27-17-13-25(14-18-27)10-6-4-2/h3-5,7-8,11-12,24-28,32H,2,6,9-10,13-23H2,1H3/b5-3+.
What are the key properties of 3-[2-[4-(4-but-3-enylcyclohexyl)cyclohexyl]ethyl]-1,2-difluoro-3-[(E)-pent-3-enyl]-2H-naphthalene?
3-[2-[4-(4-but-3-enylcyclohexyl)cyclohexyl]ethyl]-1,2-difluoro-3-[(E)-pent-3-enyl]-2H-naphthalene has a molecular weight of 480.73 g/mol, XLogP of 8.60, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(4-but-3-enylcyclohexyl)cyclohexyl]ethyl]-1,2-difluoro-3-[(E)-pent-3-enyl]-2H-naphthalene is sourced from PubChem (CID 139861316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).