3-(4-but-2-enoxyphenyl)-1,2,8-trifluoro-7-pentylnaphthalene

C25H25F3O — CID 139861598

IUPAC3-(4-but-2-enoxyphenyl)-1,2,8-trifluoro-7-pentylnaphthalene
SMILESCC=CCOc1ccc(-c2cc3ccc(CCCCC)c(F)c3c(F)c2F)cc1
InChIInChI=1S/C25H25F3O/c1-3-5-7-8-18-9-10-19-16-21(24(27)25(28)22(19)23(18)26)17-11-13-20(14-12-17)29-15-6-4-2/h4,6,9-14,16H,3,5,7-8,15H2,1-2H3
InChIKeyPMSKCYDICRKQLZ-UHFFFAOYSA-N
MW398.47 g/mol
LogP7.61
Rot. Bonds8

About 3-(4-but-2-enoxyphenyl)-1,2,8-trifluoro-7-pentylnaphthalene

3-(4-but-2-enoxyphenyl)-1,2,8-trifluoro-7-pentylnaphthalene (PubChem CID 139861598) has the molecular formula C25H25F3O and a molecular weight of 398.47 g/mol. Its IUPAC name is 3-(4-but-2-enoxyphenyl)-1,2,8-trifluoro-7-pentylnaphthalene.

Molecular Properties

Compound Name3-(4-but-2-enoxyphenyl)-1,2,8-trifluoro-7-pentylnaphthalene
PubChem CID139861598
Molecular FormulaC25H25F3O
Molecular Weight398.47 g/mol
Exact Mass398.19
IUPAC Name3-(4-but-2-enoxyphenyl)-1,2,8-trifluoro-7-pentylnaphthalene
SMILESCC=CCOc1ccc(-c2cc3ccc(CCCCC)c(F)c3c(F)c2F)cc1
InChIInChI=1S/C25H25F3O/c1-3-5-7-8-18-9-10-19-16-21(24(27)25(28)22(19)23(18)26)17-11-13-20(14-12-17)29-15-6-4-2/h4,6,9-14,16H,3,5,7-8,15H2,1-2H3
InChIKeyPMSKCYDICRKQLZ-UHFFFAOYSA-N
XLogP7.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.47
LogP ≤ 57.61
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

7-(4-but-2-enoxyphenyl)-1,2-difluoro-3-pentylnaphthalene
CID 139863077
1,2,8-trifluoro-7-pentyl-3-(4-propylphenyl)naphthalene
CID 139861938
3-(4-but-2-enoxyphenyl)-1,2-difluoro-7-propylnaphthalene
CID 139861373
1,2,8-trifluoro-3-(4-pentylphenyl)-7-propylnaphthalene
CID 139864133
1,2,8-trifluoro-3-[4-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]phenyl]-7-pentylnaphthalene
CID 139861400
3-but-2-enoxy-1,2,8-trifluoro-7-(4-pentylphenyl)naphthalene
CID 139860746
2,3-difluoro-1-(4-octoxyphenyl)-4-pentylbenzene
CID 20665389
1-[4-(4-ethoxyphenyl)phenyl]-2,3-difluoro-4-octylbenzene
CID 54190896
2-(2,3-difluoro-4-octylphenyl)-6-octoxynaphthalene
CID 54385992
1,2,8-trifluoro-3-[4-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]phenyl]-7-propylnaphthalene
CID 139863615
3-[4-[2-(4-ethylcyclohexyl)ethyl]phenyl]-1,2,8-trifluoro-7-[(E)-pent-3-enyl]naphthalene
CID 139861346
1,2-difluoro-3-pentyl-7-(4-prop-2-enoxyphenyl)naphthalene
CID 139861060

Frequently Asked Questions

What is the IUPAC name of 3-(4-but-2-enoxyphenyl)-1,2,8-trifluoro-7-pentylnaphthalene?
The IUPAC name of 3-(4-but-2-enoxyphenyl)-1,2,8-trifluoro-7-pentylnaphthalene (CID 139861598) is 3-(4-but-2-enoxyphenyl)-1,2,8-trifluoro-7-pentylnaphthalene.
What is the SMILES notation for 3-(4-but-2-enoxyphenyl)-1,2,8-trifluoro-7-pentylnaphthalene?
The canonical SMILES for 3-(4-but-2-enoxyphenyl)-1,2,8-trifluoro-7-pentylnaphthalene is CC=CCOc1ccc(-c2cc3ccc(CCCCC)c(F)c3c(F)c2F)cc1.
What is the InChIKey of 3-(4-but-2-enoxyphenyl)-1,2,8-trifluoro-7-pentylnaphthalene?
The InChIKey is PMSKCYDICRKQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3O/c1-3-5-7-8-18-9-10-19-16-21(24(27)25(28)22(19)23(18)26)17-11-13-20(14-12-17)29-15-6-4-2/h4,6,9-14,16H,3,5,7-8,15H2,1-2H3.
What are the key properties of 3-(4-but-2-enoxyphenyl)-1,2,8-trifluoro-7-pentylnaphthalene?
3-(4-but-2-enoxyphenyl)-1,2,8-trifluoro-7-pentylnaphthalene has a molecular weight of 398.47 g/mol, XLogP of 7.61, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-but-2-enoxyphenyl)-1,2,8-trifluoro-7-pentylnaphthalene is sourced from PubChem (CID 139861598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).