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

C30H34F2 — CID 139863740

IUPAC3-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethyl]-7-ethyl-1,2-difluoronaphthalene
SMILESC=CCCC1CCC(c2ccc(CCc3cc4ccc(CC)cc4c(F)c3F)cc2)CC1
InChIInChI=1S/C30H34F2/c1-3-5-6-22-8-13-24(14-9-22)25-15-10-23(11-16-25)12-18-27-20-26-17-7-21(4-2)19-28(26)30(32)29(27)31/h3,7,10-11,15-17,19-20,22,24H,1,4-6,8-9,12-14,18H2,2H3
InChIKeyHXWLHYRDLXLJJT-UHFFFAOYSA-N
MW432.60 g/mol
LogP8.71
Rot. Bonds8

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

3-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethyl]-7-ethyl-1,2-difluoronaphthalene (PubChem CID 139863740) has the molecular formula C30H34F2 and a molecular weight of 432.60 g/mol. Its IUPAC name is 3-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethyl]-7-ethyl-1,2-difluoronaphthalene.

Molecular Properties

Compound Name3-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethyl]-7-ethyl-1,2-difluoronaphthalene
PubChem CID139863740
Molecular FormulaC30H34F2
Molecular Weight432.60 g/mol
Exact Mass432.26
IUPAC Name3-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethyl]-7-ethyl-1,2-difluoronaphthalene
SMILESC=CCCC1CCC(c2ccc(CCc3cc4ccc(CC)cc4c(F)c3F)cc2)CC1
InChIInChI=1S/C30H34F2/c1-3-5-6-22-8-13-24(14-9-22)25-15-10-23(11-16-25)12-18-27-20-26-17-7-21(4-2)19-28(26)30(32)29(27)31/h3,7,10-11,15-17,19-20,22,24H,1,4-6,8-9,12-14,18H2,2H3
InChIKeyHXWLHYRDLXLJJT-UHFFFAOYSA-N
XLogP8.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.60
LogP ≤ 58.71
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-but-3-enyl-7-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethyl]-1,2-difluoronaphthalene
CID 139861848
3-[2-[4-(4-ethenylcyclohexyl)phenyl]ethyl]-7-ethyl-1,2-difluoronaphthalene
CID 139862825
3-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethyl]-1,2-difluoro-7-methoxynaphthalene
CID 139861474
3-but-3-enyl-7-[2-[4-(4-ethenylcyclohexyl)phenyl]ethyl]-1,2-difluoronaphthalene
CID 139863503
7-(4-but-3-enylcyclohexyl)-1,2-difluoro-3-[(E)-pent-3-enyl]naphthalene
CID 139863275
2-(4-but-3-enylcyclohexyl)-6-ethyl-1-fluoronaphthalene
CID 139861557
1,2-difluoro-7-methoxy-3-[2-[4-(4-pentylcyclohexyl)phenyl]ethyl]naphthalene
CID 139863663
7-(4-but-3-enylcyclohexyl)-3-ethoxy-1,2-difluoronaphthalene
CID 139860599
6-but-2-enoxy-2-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethyl]-1-fluoronaphthalene
CID 139864036
3-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,2-difluoro-7-propylnaphthalene
CID 139863228
6-(4-but-3-enylcyclohexyl)-1-fluoro-2-pentylnaphthalene
CID 139860678
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-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethyl]-7-ethyl-1,2-difluoronaphthalene?
The IUPAC name of 3-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethyl]-7-ethyl-1,2-difluoronaphthalene (CID 139863740) is 3-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethyl]-7-ethyl-1,2-difluoronaphthalene.
What is the SMILES notation for 3-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethyl]-7-ethyl-1,2-difluoronaphthalene?
The canonical SMILES for 3-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethyl]-7-ethyl-1,2-difluoronaphthalene is C=CCCC1CCC(c2ccc(CCc3cc4ccc(CC)cc4c(F)c3F)cc2)CC1.
What is the InChIKey of 3-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethyl]-7-ethyl-1,2-difluoronaphthalene?
The InChIKey is HXWLHYRDLXLJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2/c1-3-5-6-22-8-13-24(14-9-22)25-15-10-23(11-16-25)12-18-27-20-26-17-7-21(4-2)19-28(26)30(32)29(27)31/h3,7,10-11,15-17,19-20,22,24H,1,4-6,8-9,12-14,18H2,2H3.
What are the key properties of 3-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethyl]-7-ethyl-1,2-difluoronaphthalene?
3-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethyl]-7-ethyl-1,2-difluoronaphthalene has a molecular weight of 432.60 g/mol, XLogP of 8.71, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethyl]-7-ethyl-1,2-difluoronaphthalene is sourced from PubChem (CID 139863740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).