7-(4-but-3-enylcyclohexyl)-3-ethoxy-1,2-difluoronaphthalene

C22H26F2O — CID 139860599

IUPAC7-(4-but-3-enylcyclohexyl)-3-ethoxy-1,2-difluoronaphthalene
SMILESC=CCCC1CCC(c2ccc3cc(OCC)c(F)c(F)c3c2)CC1
InChIInChI=1S/C22H26F2O/c1-3-5-6-15-7-9-16(10-8-15)17-11-12-18-14-20(25-4-2)22(24)21(23)19(18)13-17/h3,11-16H,1,4-10H2,2H3
InChIKeyHEWJJTSDJCYAPB-UHFFFAOYSA-N
MW344.45 g/mol
LogP6.76
Rot. Bonds6

About 7-(4-but-3-enylcyclohexyl)-3-ethoxy-1,2-difluoronaphthalene

7-(4-but-3-enylcyclohexyl)-3-ethoxy-1,2-difluoronaphthalene (PubChem CID 139860599) has the molecular formula C22H26F2O and a molecular weight of 344.45 g/mol. Its IUPAC name is 7-(4-but-3-enylcyclohexyl)-3-ethoxy-1,2-difluoronaphthalene.

Molecular Properties

Compound Name7-(4-but-3-enylcyclohexyl)-3-ethoxy-1,2-difluoronaphthalene
PubChem CID139860599
Molecular FormulaC22H26F2O
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Name7-(4-but-3-enylcyclohexyl)-3-ethoxy-1,2-difluoronaphthalene
SMILESC=CCCC1CCC(c2ccc3cc(OCC)c(F)c(F)c3c2)CC1
InChIInChI=1S/C22H26F2O/c1-3-5-6-15-7-9-16(10-8-15)17-11-12-18-14-20(25-4-2)22(24)21(23)19(18)13-17/h3,11-16H,1,4-10H2,2H3
InChIKeyHEWJJTSDJCYAPB-UHFFFAOYSA-N
XLogP6.76
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.45
LogP ≤ 56.76
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

1-[[4-[4-(4-but-3-enylcyclohexyl)phenyl]cyclohexyl]methoxy]-4-ethoxy-2,3-difluorobenzene
CID 154607274
6-[4-[2-(4-ethenylcyclohexyl)ethyl]cyclohexyl]-2-ethoxy-1-fluoronaphthalene
CID 139862840
3-[4-[2-(4-but-3-enylcyclohexyl)ethyl]cyclohexyl]-7-ethoxy-1,2-difluoronaphthalene
CID 139862345
7-(4-but-3-enylcyclohexyl)-1,2-difluoro-3-[(E)-pent-3-enyl]naphthalene
CID 139863275
4-[4-[4-(4-but-3-enylcyclohexyl)phenyl]phenyl]-1-ethoxy-2-fluorobenzene
CID 138459506
1-[(4-but-3-enylcyclohexyl)methoxy]-4-ethoxy-2,3-difluorobenzene
CID 59203793
3-ethoxy-1,2-difluoro-7-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]naphthalene
CID 139863075
7-[(2R,4aR)-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2-difluoro-3-prop-2-enoxynaphthalene
CID 20807521
1,2-difluoro-7-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-prop-2-enoxynaphthalene
CID 22384139
4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]phenyl]-1-ethoxy-2-fluorobenzene
CID 138459502
3-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethyl]-7-ethyl-1,2-difluoronaphthalene
CID 139863740
6-(4-but-3-enylcyclohexyl)-1-fluoro-2-pentylnaphthalene
CID 139860678

Frequently Asked Questions

What is the IUPAC name of 7-(4-but-3-enylcyclohexyl)-3-ethoxy-1,2-difluoronaphthalene?
The IUPAC name of 7-(4-but-3-enylcyclohexyl)-3-ethoxy-1,2-difluoronaphthalene (CID 139860599) is 7-(4-but-3-enylcyclohexyl)-3-ethoxy-1,2-difluoronaphthalene.
What is the SMILES notation for 7-(4-but-3-enylcyclohexyl)-3-ethoxy-1,2-difluoronaphthalene?
The canonical SMILES for 7-(4-but-3-enylcyclohexyl)-3-ethoxy-1,2-difluoronaphthalene is C=CCCC1CCC(c2ccc3cc(OCC)c(F)c(F)c3c2)CC1.
What is the InChIKey of 7-(4-but-3-enylcyclohexyl)-3-ethoxy-1,2-difluoronaphthalene?
The InChIKey is HEWJJTSDJCYAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2O/c1-3-5-6-15-7-9-16(10-8-15)17-11-12-18-14-20(25-4-2)22(24)21(23)19(18)13-17/h3,11-16H,1,4-10H2,2H3.
What are the key properties of 7-(4-but-3-enylcyclohexyl)-3-ethoxy-1,2-difluoronaphthalene?
7-(4-but-3-enylcyclohexyl)-3-ethoxy-1,2-difluoronaphthalene has a molecular weight of 344.45 g/mol, XLogP of 6.76, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-but-3-enylcyclohexyl)-3-ethoxy-1,2-difluoronaphthalene is sourced from PubChem (CID 139860599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).