3-[2-[4-(4-ethenylcyclohexyl)cyclohexyl]ethyl]-1,2-difluoro-7-propylnaphthalene

C29H38F2 — CID 139861865

IUPAC3-[2-[4-(4-ethenylcyclohexyl)cyclohexyl]ethyl]-1,2-difluoro-7-propylnaphthalene
SMILESC=CC1CCC(C2CCC(CCc3cc4ccc(CCC)cc4c(F)c3F)CC2)CC1
InChIInChI=1S/C29H38F2/c1-3-5-22-11-16-25-19-26(28(30)29(31)27(25)18-22)17-10-21-8-14-24(15-9-21)23-12-6-20(4-2)7-13-23/h4,11,16,18-21,23-24H,2-3,5-10,12-15,17H2,1H3
InChIKeyUBSUUXQONFEBQA-UHFFFAOYSA-N
MW424.62 g/mol
LogP8.80
Rot. Bonds7

About 3-[2-[4-(4-ethenylcyclohexyl)cyclohexyl]ethyl]-1,2-difluoro-7-propylnaphthalene

3-[2-[4-(4-ethenylcyclohexyl)cyclohexyl]ethyl]-1,2-difluoro-7-propylnaphthalene (PubChem CID 139861865) has the molecular formula C29H38F2 and a molecular weight of 424.62 g/mol. Its IUPAC name is 3-[2-[4-(4-ethenylcyclohexyl)cyclohexyl]ethyl]-1,2-difluoro-7-propylnaphthalene.

Molecular Properties

Compound Name3-[2-[4-(4-ethenylcyclohexyl)cyclohexyl]ethyl]-1,2-difluoro-7-propylnaphthalene
PubChem CID139861865
Molecular FormulaC29H38F2
Molecular Weight424.62 g/mol
Exact Mass424.29
IUPAC Name3-[2-[4-(4-ethenylcyclohexyl)cyclohexyl]ethyl]-1,2-difluoro-7-propylnaphthalene
SMILESC=CC1CCC(C2CCC(CCc3cc4ccc(CCC)cc4c(F)c3F)CC2)CC1
InChIInChI=1S/C29H38F2/c1-3-5-22-11-16-25-19-26(28(30)29(31)27(25)18-22)17-10-21-8-14-24(15-9-21)23-12-6-20(4-2)7-13-23/h4,11,16,18-21,23-24H,2-3,5-10,12-15,17H2,1H3
InChIKeyUBSUUXQONFEBQA-UHFFFAOYSA-N
XLogP8.80
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 ≤ 58.80
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-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]-7-propylnaphthalene
CID 139860799
1,2-difluoro-7-pentyl-3-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]naphthalene
CID 139863451
1-[2-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]-2,3-difluoro-4-propylbenzene
CID 154607349
3-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,2-difluoro-7-propylnaphthalene
CID 139863228
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-[2-(4-ethenylcyclohexyl)ethyl]cyclohexyl]-1-fluoro-6-propylnaphthalene
CID 139862821
6-[2-[4-(4-ethenylcyclohexyl)cyclohexyl]ethyl]-1-fluoro-2-[(E)-pent-3-enyl]naphthalene
CID 139861536
2-[2-[4-(4-ethenylcyclohexyl)cyclohexyl]ethyl]-6-ethoxy-1-fluoronaphthalene
CID 139863649
3-[2-[4-(4-ethenylcyclohexyl)phenyl]ethyl]-7-ethyl-1,2-difluoronaphthalene
CID 139862825
2-[2-[4-[2-(4-ethenylcyclohexyl)ethyl]phenyl]ethynyl]-1-fluoro-6-propylnaphthalene
CID 139876531
2-but-3-enyl-1-fluoro-6-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]naphthalene
CID 139862364
3-but-3-enyl-7-[2-[4-(4-ethenylcyclohexyl)phenyl]ethyl]-1,2-difluoronaphthalene
CID 139863503

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(4-ethenylcyclohexyl)cyclohexyl]ethyl]-1,2-difluoro-7-propylnaphthalene?
The IUPAC name of 3-[2-[4-(4-ethenylcyclohexyl)cyclohexyl]ethyl]-1,2-difluoro-7-propylnaphthalene (CID 139861865) is 3-[2-[4-(4-ethenylcyclohexyl)cyclohexyl]ethyl]-1,2-difluoro-7-propylnaphthalene.
What is the SMILES notation for 3-[2-[4-(4-ethenylcyclohexyl)cyclohexyl]ethyl]-1,2-difluoro-7-propylnaphthalene?
The canonical SMILES for 3-[2-[4-(4-ethenylcyclohexyl)cyclohexyl]ethyl]-1,2-difluoro-7-propylnaphthalene is C=CC1CCC(C2CCC(CCc3cc4ccc(CCC)cc4c(F)c3F)CC2)CC1.
What is the InChIKey of 3-[2-[4-(4-ethenylcyclohexyl)cyclohexyl]ethyl]-1,2-difluoro-7-propylnaphthalene?
The InChIKey is UBSUUXQONFEBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F2/c1-3-5-22-11-16-25-19-26(28(30)29(31)27(25)18-22)17-10-21-8-14-24(15-9-21)23-12-6-20(4-2)7-13-23/h4,11,16,18-21,23-24H,2-3,5-10,12-15,17H2,1H3.
What are the key properties of 3-[2-[4-(4-ethenylcyclohexyl)cyclohexyl]ethyl]-1,2-difluoro-7-propylnaphthalene?
3-[2-[4-(4-ethenylcyclohexyl)cyclohexyl]ethyl]-1,2-difluoro-7-propylnaphthalene has a molecular weight of 424.62 g/mol, XLogP of 8.80, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(4-ethenylcyclohexyl)cyclohexyl]ethyl]-1,2-difluoro-7-propylnaphthalene is sourced from PubChem (CID 139861865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).