3-but-3-enyl-7-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethyl]-1,2-difluoronaphthalene

C32H36F2 — CID 139861848

IUPAC3-but-3-enyl-7-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethyl]-1,2-difluoronaphthalene
SMILESC=CCCc1cc2ccc(CCc3ccc(C4CCC(CCC=C)CC4)cc3)cc2c(F)c1F
InChIInChI=1S/C32H36F2/c1-3-5-7-23-11-16-26(17-12-23)27-18-13-24(14-19-27)9-10-25-15-20-28-22-29(8-6-4-2)31(33)32(34)30(28)21-25/h3-4,13-15,18-23,26H,1-2,5-12,16-17H2
InChIKeyPTMWTYXPKRJYIX-UHFFFAOYSA-N
MW458.64 g/mol
LogP9.26
Rot. Bonds10

About 3-but-3-enyl-7-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethyl]-1,2-difluoronaphthalene

3-but-3-enyl-7-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethyl]-1,2-difluoronaphthalene (PubChem CID 139861848) has the molecular formula C32H36F2 and a molecular weight of 458.64 g/mol. Its IUPAC name is 3-but-3-enyl-7-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethyl]-1,2-difluoronaphthalene.

Molecular Properties

Compound Name3-but-3-enyl-7-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethyl]-1,2-difluoronaphthalene
PubChem CID139861848
Molecular FormulaC32H36F2
Molecular Weight458.64 g/mol
Exact Mass458.28
IUPAC Name3-but-3-enyl-7-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethyl]-1,2-difluoronaphthalene
SMILESC=CCCc1cc2ccc(CCc3ccc(C4CCC(CCC=C)CC4)cc3)cc2c(F)c1F
InChIInChI=1S/C32H36F2/c1-3-5-7-23-11-16-26(17-12-23)27-18-13-24(14-19-27)9-10-25-15-20-28-22-29(8-6-4-2)31(33)32(34)30(28)21-25/h3-4,13-15,18-23,26H,1-2,5-12,16-17H2
InChIKeyPTMWTYXPKRJYIX-UHFFFAOYSA-N
XLogP9.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.64
LogP ≤ 59.26
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-but-3-enylcyclohexyl)phenyl]ethyl]-7-ethyl-1,2-difluoronaphthalene
CID 139863740
3-but-3-enyl-7-[2-[4-(4-ethenylcyclohexyl)phenyl]ethyl]-1,2-difluoronaphthalene
CID 139863503
3-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethyl]-1,2-difluoro-7-methoxynaphthalene
CID 139861474
7-(4-but-3-enylcyclohexyl)-1,2-difluoro-3-[(E)-pent-3-enyl]naphthalene
CID 139863275
3-[2-[4-(4-ethenylcyclohexyl)phenyl]ethyl]-7-ethyl-1,2-difluoronaphthalene
CID 139862825
2-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethyl]-6-prop-2-enoxynaphthalene
CID 139863023
6-but-3-enyl-2-(4-but-3-enylcyclohexyl)-1-fluoronaphthalene
CID 139863366
3-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,2-difluoro-7-propylnaphthalene
CID 139863228
2-but-3-enyl-6-[4-[2-(4-ethenylcyclohexyl)ethyl]cyclohexyl]-1-fluoronaphthalene
CID 139862071
6-but-2-enoxy-2-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethyl]-1-fluoronaphthalene
CID 139864036
7-(4-but-3-enylcyclohexyl)-3-ethoxy-1,2-difluoronaphthalene
CID 139860599
1,2-difluoro-7-[2-[4-[4-[(E)-pent-1-enyl]cyclohexyl]phenyl]ethyl]-3-pentylnaphthalene
CID 139861566

Frequently Asked Questions

What is the IUPAC name of 3-but-3-enyl-7-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethyl]-1,2-difluoronaphthalene?
The IUPAC name of 3-but-3-enyl-7-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethyl]-1,2-difluoronaphthalene (CID 139861848) is 3-but-3-enyl-7-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethyl]-1,2-difluoronaphthalene.
What is the SMILES notation for 3-but-3-enyl-7-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethyl]-1,2-difluoronaphthalene?
The canonical SMILES for 3-but-3-enyl-7-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethyl]-1,2-difluoronaphthalene is C=CCCc1cc2ccc(CCc3ccc(C4CCC(CCC=C)CC4)cc3)cc2c(F)c1F.
What is the InChIKey of 3-but-3-enyl-7-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethyl]-1,2-difluoronaphthalene?
The InChIKey is PTMWTYXPKRJYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F2/c1-3-5-7-23-11-16-26(17-12-23)27-18-13-24(14-19-27)9-10-25-15-20-28-22-29(8-6-4-2)31(33)32(34)30(28)21-25/h3-4,13-15,18-23,26H,1-2,5-12,16-17H2.
What are the key properties of 3-but-3-enyl-7-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethyl]-1,2-difluoronaphthalene?
3-but-3-enyl-7-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethyl]-1,2-difluoronaphthalene has a molecular weight of 458.64 g/mol, XLogP of 9.26, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-enyl-7-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethyl]-1,2-difluoronaphthalene is sourced from PubChem (CID 139861848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).