7-(4-but-2-enoxyphenyl)-1,2-difluoro-3-pentylnaphthalene

C25H26F2O — CID 139863077

IUPAC7-(4-but-2-enoxyphenyl)-1,2-difluoro-3-pentylnaphthalene
SMILESCC=CCOc1ccc(-c2ccc3cc(CCCCC)c(F)c(F)c3c2)cc1
InChIInChI=1S/C25H26F2O/c1-3-5-7-8-21-16-20-10-9-19(17-23(20)25(27)24(21)26)18-11-13-22(14-12-18)28-15-6-4-2/h4,6,9-14,16-17H,3,5,7-8,15H2,1-2H3
InChIKeyXPOKWXCOOWYUMD-UHFFFAOYSA-N
MW380.48 g/mol
LogP7.47
Rot. Bonds8

About 7-(4-but-2-enoxyphenyl)-1,2-difluoro-3-pentylnaphthalene

7-(4-but-2-enoxyphenyl)-1,2-difluoro-3-pentylnaphthalene (PubChem CID 139863077) has the molecular formula C25H26F2O and a molecular weight of 380.48 g/mol. Its IUPAC name is 7-(4-but-2-enoxyphenyl)-1,2-difluoro-3-pentylnaphthalene.

Molecular Properties

Compound Name7-(4-but-2-enoxyphenyl)-1,2-difluoro-3-pentylnaphthalene
PubChem CID139863077
Molecular FormulaC25H26F2O
Molecular Weight380.48 g/mol
Exact Mass380.20
IUPAC Name7-(4-but-2-enoxyphenyl)-1,2-difluoro-3-pentylnaphthalene
SMILESCC=CCOc1ccc(-c2ccc3cc(CCCCC)c(F)c(F)c3c2)cc1
InChIInChI=1S/C25H26F2O/c1-3-5-7-8-21-16-20-10-9-19(17-23(20)25(27)24(21)26)18-11-13-22(14-12-18)28-15-6-4-2/h4,6,9-14,16-17H,3,5,7-8,15H2,1-2H3
InChIKeyXPOKWXCOOWYUMD-UHFFFAOYSA-N
XLogP7.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.48
LogP ≤ 57.47
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

1,2-difluoro-3-pentyl-7-(4-prop-2-enoxyphenyl)naphthalene
CID 139861060
3-(4-but-2-enoxyphenyl)-1,2,8-trifluoro-7-pentylnaphthalene
CID 139861598
1,2-difluoro-7-(4-methoxyphenyl)-3-propylnaphthalene
CID 139863571
3-(4-but-2-enoxyphenyl)-1,2-difluoro-7-propylnaphthalene
CID 139861373
2-(4-but-2-enoxyphenyl)-6-propylnaphthalene
CID 139862237
2-[2-(4-but-2-enoxyphenyl)-1,2-difluoroethenyl]-1-fluoro-6-pentylnaphthalene
CID 139864068
2-(4-but-2-enoxyphenyl)-6-(2,2,2-trifluoroethoxy)naphthalene
CID 139856089
3-but-2-enoxy-1,2,8-trifluoro-7-(4-pentylphenyl)naphthalene
CID 139860746
1-but-2-enoxy-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 70371640
7-but-2-enoxy-1,2-difluoro-3-(4-propylcyclohexyl)naphthalene
CID 139861294
2-[[4-[(E)-but-2-enoxy]phenyl]-difluoromethoxy]-3-fluoro-6-pentylnaphthalene
CID 139862460
1-but-2-enoxy-4-[2-(4-heptylphenyl)ethynyl]benzene
CID 70371866

Frequently Asked Questions

What is the IUPAC name of 7-(4-but-2-enoxyphenyl)-1,2-difluoro-3-pentylnaphthalene?
The IUPAC name of 7-(4-but-2-enoxyphenyl)-1,2-difluoro-3-pentylnaphthalene (CID 139863077) is 7-(4-but-2-enoxyphenyl)-1,2-difluoro-3-pentylnaphthalene.
What is the SMILES notation for 7-(4-but-2-enoxyphenyl)-1,2-difluoro-3-pentylnaphthalene?
The canonical SMILES for 7-(4-but-2-enoxyphenyl)-1,2-difluoro-3-pentylnaphthalene is CC=CCOc1ccc(-c2ccc3cc(CCCCC)c(F)c(F)c3c2)cc1.
What is the InChIKey of 7-(4-but-2-enoxyphenyl)-1,2-difluoro-3-pentylnaphthalene?
The InChIKey is XPOKWXCOOWYUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2O/c1-3-5-7-8-21-16-20-10-9-19(17-23(20)25(27)24(21)26)18-11-13-22(14-12-18)28-15-6-4-2/h4,6,9-14,16-17H,3,5,7-8,15H2,1-2H3.
What are the key properties of 7-(4-but-2-enoxyphenyl)-1,2-difluoro-3-pentylnaphthalene?
7-(4-but-2-enoxyphenyl)-1,2-difluoro-3-pentylnaphthalene has a molecular weight of 380.48 g/mol, XLogP of 7.47, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-but-2-enoxyphenyl)-1,2-difluoro-3-pentylnaphthalene is sourced from PubChem (CID 139863077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).