3-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,2-difluoro-7-propylnaphthalene

C29H38F2 — CID 139863228

IUPAC3-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,2-difluoro-7-propylnaphthalene
SMILESC=CCCC1CCC(C2CCC(c3cc4ccc(CCC)cc4c(F)c3F)CC2)CC1
InChIInChI=1S/C29H38F2/c1-3-5-7-20-8-11-22(12-9-20)23-14-16-24(17-15-23)27-19-25-13-10-21(6-4-2)18-26(25)28(30)29(27)31/h3,10,13,18-20,22-24H,1,4-9,11-12,14-17H2,2H3
InChIKeySEHLXSAYWYQPTO-UHFFFAOYSA-N
MW424.62 g/mol
LogP9.12
Rot. Bonds7

About 3-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,2-difluoro-7-propylnaphthalene

3-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,2-difluoro-7-propylnaphthalene (PubChem CID 139863228) has the molecular formula C29H38F2 and a molecular weight of 424.62 g/mol. Its IUPAC name is 3-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,2-difluoro-7-propylnaphthalene.

Molecular Properties

Compound Name3-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,2-difluoro-7-propylnaphthalene
PubChem CID139863228
Molecular FormulaC29H38F2
Molecular Weight424.62 g/mol
Exact Mass424.29
IUPAC Name3-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,2-difluoro-7-propylnaphthalene
SMILESC=CCCC1CCC(C2CCC(c3cc4ccc(CCC)cc4c(F)c3F)CC2)CC1
InChIInChI=1S/C29H38F2/c1-3-5-7-20-8-11-22(12-9-20)23-14-16-24(17-15-23)27-19-25-13-10-21(6-4-2)18-26(25)28(30)29(27)31/h3,10,13,18-20,22-24H,1,4-9,11-12,14-17H2,2H3
InChIKeySEHLXSAYWYQPTO-UHFFFAOYSA-N
XLogP9.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.62
LogP ≤ 59.12
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

1,2-difluoro-3-[4-(4-pentylcyclohexyl)cyclohexyl]-7-propylnaphthalene
CID 139863384
3-[4-[2-(4-but-3-enylcyclohexyl)ethyl]cyclohexyl]-7-ethoxy-1,2-difluoronaphthalene
CID 139862345
3-[2-[4-(4-ethenylcyclohexyl)cyclohexyl]ethyl]-1,2-difluoro-7-propylnaphthalene
CID 139861865
2-(4-but-3-enylcyclohexyl)-1-fluoro-6-pentylnaphthalene
CID 139863041
7-ethyl-3-[4-(4-ethylcyclohexyl)cyclohexyl]-1,2-difluoronaphthalene
CID 139863954
6-but-3-enyl-2-(4-but-3-enylcyclohexyl)-1-fluoronaphthalene
CID 139863366
2-(4-but-3-enylcyclohexyl)-6-ethyl-1-fluoronaphthalene
CID 139861557
1,2-difluoro-3-[4-[2-[4-[(E)-pent-1-enyl]cyclohexyl]ethyl]cyclohexyl]-7-pentylnaphthalene
CID 139860614
2-[4-[2-(4-ethenylcyclohexyl)ethyl]cyclohexyl]-1-fluoro-6-propylnaphthalene
CID 139862821
3-(4-ethenylcyclohexyl)-7-ethyl-1,2-difluoronaphthalene
CID 139862965
3-but-3-enyl-7-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethyl]-1,2-difluoronaphthalene
CID 139861848
3-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethyl]-7-ethyl-1,2-difluoronaphthalene
CID 139863740

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,2-difluoro-7-propylnaphthalene?
The IUPAC name of 3-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,2-difluoro-7-propylnaphthalene (CID 139863228) is 3-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,2-difluoro-7-propylnaphthalene.
What is the SMILES notation for 3-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,2-difluoro-7-propylnaphthalene?
The canonical SMILES for 3-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,2-difluoro-7-propylnaphthalene is C=CCCC1CCC(C2CCC(c3cc4ccc(CCC)cc4c(F)c3F)CC2)CC1.
What is the InChIKey of 3-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,2-difluoro-7-propylnaphthalene?
The InChIKey is SEHLXSAYWYQPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F2/c1-3-5-7-20-8-11-22(12-9-20)23-14-16-24(17-15-23)27-19-25-13-10-21(6-4-2)18-26(25)28(30)29(27)31/h3,10,13,18-20,22-24H,1,4-9,11-12,14-17H2,2H3.
What are the key properties of 3-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,2-difluoro-7-propylnaphthalene?
3-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,2-difluoro-7-propylnaphthalene has a molecular weight of 424.62 g/mol, XLogP of 9.12, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,2-difluoro-7-propylnaphthalene is sourced from PubChem (CID 139863228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).