3-[4-[2-(4-but-3-enylcyclohexyl)ethyl]cyclohexyl]-7-ethoxy-1,2-difluoronaphthalene

C30H40F2O — CID 139862345

IUPAC3-[4-[2-(4-but-3-enylcyclohexyl)ethyl]cyclohexyl]-7-ethoxy-1,2-difluoronaphthalene
SMILESC=CCCC1CCC(CCC2CCC(c3cc4ccc(OCC)cc4c(F)c3F)CC2)CC1
InChIInChI=1S/C30H40F2O/c1-3-5-6-21-7-9-22(10-8-21)11-12-23-13-15-24(16-14-23)27-19-25-17-18-26(33-4-2)20-28(25)30(32)29(27)31/h3,17-24H,1,4-16H2,2H3
InChIKeyJHDMOQATYXFVAC-UHFFFAOYSA-N
MW454.65 g/mol
LogP9.34
Rot. Bonds9

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

3-[4-[2-(4-but-3-enylcyclohexyl)ethyl]cyclohexyl]-7-ethoxy-1,2-difluoronaphthalene (PubChem CID 139862345) has the molecular formula C30H40F2O and a molecular weight of 454.65 g/mol. Its IUPAC name is 3-[4-[2-(4-but-3-enylcyclohexyl)ethyl]cyclohexyl]-7-ethoxy-1,2-difluoronaphthalene.

Molecular Properties

Compound Name3-[4-[2-(4-but-3-enylcyclohexyl)ethyl]cyclohexyl]-7-ethoxy-1,2-difluoronaphthalene
PubChem CID139862345
Molecular FormulaC30H40F2O
Molecular Weight454.65 g/mol
Exact Mass454.30
IUPAC Name3-[4-[2-(4-but-3-enylcyclohexyl)ethyl]cyclohexyl]-7-ethoxy-1,2-difluoronaphthalene
SMILESC=CCCC1CCC(CCC2CCC(c3cc4ccc(OCC)cc4c(F)c3F)CC2)CC1
InChIInChI=1S/C30H40F2O/c1-3-5-6-21-7-9-22(10-8-21)11-12-23-13-15-24(16-14-23)27-19-25-17-18-26(33-4-2)20-28(25)30(32)29(27)31/h3,17-24H,1,4-16H2,2H3
InChIKeyJHDMOQATYXFVAC-UHFFFAOYSA-N
XLogP9.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.65
LogP ≤ 59.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

7-ethoxy-1,2-difluoro-3-[4-(4-pentylcyclohexyl)cyclohexyl]naphthalene
CID 139863036
7-(4-but-3-enylcyclohexyl)-3-ethoxy-1,2-difluoronaphthalene
CID 139860599
3-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,2-difluoro-7-propylnaphthalene
CID 139863228
7-but-2-enoxy-1,2-difluoro-3-(4-propylcyclohexyl)naphthalene
CID 139861294
2-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1-fluoro-6-prop-2-enoxynaphthalene
CID 139860510
3-[4-(4-ethenylcyclohexyl)cyclohexyl]-1,2-difluoro-7-prop-2-enoxynaphthalene
CID 139862921
1,2-difluoro-7-methoxy-3-(4-pentylcyclohexyl)naphthalene
CID 139864071
1-but-3-enyl-4-(4-propylcyclohexyl)cyclohexane;3-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-7-ethoxy-1,2-difluoronaphthalene;1-ethenyl-4-(4-pentylcyclohexyl)cyclohexane
CID 160986284
2-(4-but-3-enylcyclohexyl)-6-ethyl-1-fluoronaphthalene
CID 139861557
1,2-difluoro-7-methoxy-3-[4-(4-pentylcyclohexyl)cyclohexyl]naphthalene
CID 139863125
3-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethyl]-1,2-difluoro-7-methoxynaphthalene
CID 139861474
1-fluoro-2-[4-[2-[4-[(E)-pent-1-enyl]cyclohexyl]ethyl]cyclohexyl]-6-prop-2-enoxynaphthalene
CID 139861475

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(4-but-3-enylcyclohexyl)ethyl]cyclohexyl]-7-ethoxy-1,2-difluoronaphthalene?
The IUPAC name of 3-[4-[2-(4-but-3-enylcyclohexyl)ethyl]cyclohexyl]-7-ethoxy-1,2-difluoronaphthalene (CID 139862345) is 3-[4-[2-(4-but-3-enylcyclohexyl)ethyl]cyclohexyl]-7-ethoxy-1,2-difluoronaphthalene.
What is the SMILES notation for 3-[4-[2-(4-but-3-enylcyclohexyl)ethyl]cyclohexyl]-7-ethoxy-1,2-difluoronaphthalene?
The canonical SMILES for 3-[4-[2-(4-but-3-enylcyclohexyl)ethyl]cyclohexyl]-7-ethoxy-1,2-difluoronaphthalene is C=CCCC1CCC(CCC2CCC(c3cc4ccc(OCC)cc4c(F)c3F)CC2)CC1.
What is the InChIKey of 3-[4-[2-(4-but-3-enylcyclohexyl)ethyl]cyclohexyl]-7-ethoxy-1,2-difluoronaphthalene?
The InChIKey is JHDMOQATYXFVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40F2O/c1-3-5-6-21-7-9-22(10-8-21)11-12-23-13-15-24(16-14-23)27-19-25-17-18-26(33-4-2)20-28(25)30(32)29(27)31/h3,17-24H,1,4-16H2,2H3.
What are the key properties of 3-[4-[2-(4-but-3-enylcyclohexyl)ethyl]cyclohexyl]-7-ethoxy-1,2-difluoronaphthalene?
3-[4-[2-(4-but-3-enylcyclohexyl)ethyl]cyclohexyl]-7-ethoxy-1,2-difluoronaphthalene has a molecular weight of 454.65 g/mol, XLogP of 9.34, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(4-but-3-enylcyclohexyl)ethyl]cyclohexyl]-7-ethoxy-1,2-difluoronaphthalene is sourced from PubChem (CID 139862345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).