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

C31H42F2 — CID 139861711

IUPAC3-but-3-enyl-1,2-difluoro-3-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]-2H-naphthalene
SMILESC=CCCC1(C2CCC(C3CCC(/C=C/CCC)CC3)CC2)C=c2ccccc2=C(F)C1F
InChIInChI=1S/C31H42F2/c1-3-5-7-10-23-13-15-24(16-14-23)25-17-19-27(20-18-25)31(21-6-4-2)22-26-11-8-9-12-28(26)29(32)30(31)33/h4,7-12,22-25,27,30H,2-3,5-6,13-21H2,1H3/b10-7+
InChIKeyZBUYPVBEBUSBLM-JXMROGBWSA-N
MW452.67 g/mol
LogP7.82
Rot. Bonds8

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

3-but-3-enyl-1,2-difluoro-3-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]-2H-naphthalene (PubChem CID 139861711) has the molecular formula C31H42F2 and a molecular weight of 452.67 g/mol. Its IUPAC name is 3-but-3-enyl-1,2-difluoro-3-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]-2H-naphthalene.

Molecular Properties

Compound Name3-but-3-enyl-1,2-difluoro-3-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]-2H-naphthalene
PubChem CID139861711
Molecular FormulaC31H42F2
Molecular Weight452.67 g/mol
Exact Mass452.33
IUPAC Name3-but-3-enyl-1,2-difluoro-3-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]-2H-naphthalene
SMILESC=CCCC1(C2CCC(C3CCC(/C=C/CCC)CC3)CC2)C=c2ccccc2=C(F)C1F
InChIInChI=1S/C31H42F2/c1-3-5-7-10-23-13-15-24(16-14-23)25-17-19-27(20-18-25)31(21-6-4-2)22-26-11-8-9-12-28(26)29(32)30(31)33/h4,7-12,22-25,27,30H,2-3,5-6,13-21H2,1H3/b10-7+
InChIKeyZBUYPVBEBUSBLM-JXMROGBWSA-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-but-3-enyl-1,2-difluoro-3-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]-2H-naphthalene with MolForge

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Related Compounds

3-but-3-enyl-3-[4-[2-(4-ethylcyclohexyl)ethyl]cyclohexyl]-1,2-difluoro-2H-naphthalene
CID 139862654
3-[2-[4-(4-ethenylcyclohexyl)cyclohexyl]ethyl]-1,2-difluoro-3-[(E)-pent-3-enyl]-2H-naphthalene
CID 139861992
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
1-but-3-enoxy-4-(4-pent-1-enylcyclohexyl)cyclohexane
CID 54280459
1,3-difluoro-5-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]-2-(trifluoromethyl)benzene
CID 67589506
1-but-3-enyl-4-[(E)-pent-1-enyl]cyclohexane
CID 140650697
1-but-3-enyl-4-pent-1-enylcyclohexane
CID 123985466
1-ethoxy-2,3-difluoro-4-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]benzene
CID 20621688
2,3-difluoro-1-methoxy-4-[4-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]cyclohexyl]benzene
CID 20621725
2,3-difluoro-1-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]-4-[(E)-prop-1-enoxy]benzene
CID 90161515
2,3-difluoro-1-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]-4-[(E)-4-(4-propylcyclohexyl)but-3-enyl]benzene
CID 118886222

Frequently Asked Questions

What is the IUPAC name of 3-but-3-enyl-1,2-difluoro-3-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]-2H-naphthalene?
The IUPAC name of 3-but-3-enyl-1,2-difluoro-3-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]-2H-naphthalene (CID 139861711) is 3-but-3-enyl-1,2-difluoro-3-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]-2H-naphthalene.
What is the SMILES notation for 3-but-3-enyl-1,2-difluoro-3-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]-2H-naphthalene?
The canonical SMILES for 3-but-3-enyl-1,2-difluoro-3-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]-2H-naphthalene is C=CCCC1(C2CCC(C3CCC(/C=C/CCC)CC3)CC2)C=c2ccccc2=C(F)C1F.
What is the InChIKey of 3-but-3-enyl-1,2-difluoro-3-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]-2H-naphthalene?
The InChIKey is ZBUYPVBEBUSBLM-JXMROGBWSA-N. The full InChI is InChI=1S/C31H42F2/c1-3-5-7-10-23-13-15-24(16-14-23)25-17-19-27(20-18-25)31(21-6-4-2)22-26-11-8-9-12-28(26)29(32)30(31)33/h4,7-12,22-25,27,30H,2-3,5-6,13-21H2,1H3/b10-7+.
What are the key properties of 3-but-3-enyl-1,2-difluoro-3-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]-2H-naphthalene?
3-but-3-enyl-1,2-difluoro-3-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]-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-but-3-enyl-1,2-difluoro-3-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]-2H-naphthalene is sourced from PubChem (CID 139861711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).