6-but-3-enyl-3-(difluoromethoxy)-1-fluoro-2-(4-pentylcyclohexyl)naphthalene

C26H33F3O — CID 139863906

IUPAC6-but-3-enyl-3-(difluoromethoxy)-1-fluoro-2-(4-pentylcyclohexyl)naphthalene
SMILESC=CCCc1ccc2c(F)c(C3CCC(CCCCC)CC3)c(OC(F)F)cc2c1
InChIInChI=1S/C26H33F3O/c1-3-5-7-9-18-10-13-20(14-11-18)24-23(30-26(28)29)17-21-16-19(8-6-4-2)12-15-22(21)25(24)27/h4,12,15-18,20,26H,2-3,5-11,13-14H2,1H3
InChIKeyRIELAMWXHYWXGH-UHFFFAOYSA-N
MW418.54 g/mol
LogP8.55
Rot. Bonds10

About 6-but-3-enyl-3-(difluoromethoxy)-1-fluoro-2-(4-pentylcyclohexyl)naphthalene

6-but-3-enyl-3-(difluoromethoxy)-1-fluoro-2-(4-pentylcyclohexyl)naphthalene (PubChem CID 139863906) has the molecular formula C26H33F3O and a molecular weight of 418.54 g/mol. Its IUPAC name is 6-but-3-enyl-3-(difluoromethoxy)-1-fluoro-2-(4-pentylcyclohexyl)naphthalene.

Molecular Properties

Compound Name6-but-3-enyl-3-(difluoromethoxy)-1-fluoro-2-(4-pentylcyclohexyl)naphthalene
PubChem CID139863906
Molecular FormulaC26H33F3O
Molecular Weight418.54 g/mol
Exact Mass418.25
IUPAC Name6-but-3-enyl-3-(difluoromethoxy)-1-fluoro-2-(4-pentylcyclohexyl)naphthalene
SMILESC=CCCc1ccc2c(F)c(C3CCC(CCCCC)CC3)c(OC(F)F)cc2c1
InChIInChI=1S/C26H33F3O/c1-3-5-7-9-18-10-13-20(14-11-18)24-23(30-26(28)29)17-21-16-19(8-6-4-2)12-15-22(21)25(24)27/h4,12,15-18,20,26H,2-3,5-11,13-14H2,1H3
InChIKeyRIELAMWXHYWXGH-UHFFFAOYSA-N
XLogP8.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.54
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-but-3-enyl-3-(difluoromethoxy)-1-fluoro-2-(4-propylcyclohexyl)naphthalene
CID 139861063
3-(difluoromethoxy)-1-fluoro-2-(4-pentylcyclohexyl)-6-propylnaphthalene
CID 139863604
3-(difluoromethoxy)-2-(4-ethylcyclohexyl)-1-fluoro-6-pentylnaphthalene
CID 139860913
3-(difluoromethoxy)-6-ethenyl-1-fluoro-2-(4-propylcyclohexyl)naphthalene
CID 139862461
2-(4-but-3-enylphenyl)-3-(difluoromethoxy)-1-fluoro-6-propylnaphthalene
CID 139863755
3-(difluoromethoxy)-6-ethenyl-1-fluoro-2-[4-[(E)-pent-3-enyl]cyclohexyl]naphthalene
CID 139863745
1-fluoro-6-[2-[4-(4-pentylcyclohexyl)phenyl]ethyl]-2-prop-2-enoxynaphthalene
CID 139862174
2-but-3-enyl-1-fluoro-6-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]naphthalene
CID 139862364
2-(4-but-3-enylcyclohexyl)-1-fluoro-6-pentylnaphthalene
CID 139863041
2-but-3-enyl-6-[2-[4-(4-pentylcyclohexyl)phenyl]ethyl]naphthalene
CID 139862382
6-but-3-enyl-2-(4-but-3-enylcyclohexyl)-1-fluoronaphthalene
CID 139863366
1-fluoro-6-(4-pentylcyclohexyl)-2-prop-2-enoxynaphthalene
CID 139861263

Frequently Asked Questions

What is the IUPAC name of 6-but-3-enyl-3-(difluoromethoxy)-1-fluoro-2-(4-pentylcyclohexyl)naphthalene?
The IUPAC name of 6-but-3-enyl-3-(difluoromethoxy)-1-fluoro-2-(4-pentylcyclohexyl)naphthalene (CID 139863906) is 6-but-3-enyl-3-(difluoromethoxy)-1-fluoro-2-(4-pentylcyclohexyl)naphthalene.
What is the SMILES notation for 6-but-3-enyl-3-(difluoromethoxy)-1-fluoro-2-(4-pentylcyclohexyl)naphthalene?
The canonical SMILES for 6-but-3-enyl-3-(difluoromethoxy)-1-fluoro-2-(4-pentylcyclohexyl)naphthalene is C=CCCc1ccc2c(F)c(C3CCC(CCCCC)CC3)c(OC(F)F)cc2c1.
What is the InChIKey of 6-but-3-enyl-3-(difluoromethoxy)-1-fluoro-2-(4-pentylcyclohexyl)naphthalene?
The InChIKey is RIELAMWXHYWXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3O/c1-3-5-7-9-18-10-13-20(14-11-18)24-23(30-26(28)29)17-21-16-19(8-6-4-2)12-15-22(21)25(24)27/h4,12,15-18,20,26H,2-3,5-11,13-14H2,1H3.
What are the key properties of 6-but-3-enyl-3-(difluoromethoxy)-1-fluoro-2-(4-pentylcyclohexyl)naphthalene?
6-but-3-enyl-3-(difluoromethoxy)-1-fluoro-2-(4-pentylcyclohexyl)naphthalene has a molecular weight of 418.54 g/mol, XLogP of 8.55, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-but-3-enyl-3-(difluoromethoxy)-1-fluoro-2-(4-pentylcyclohexyl)naphthalene is sourced from PubChem (CID 139863906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).