3-but-2-enoxy-1,2,8-trifluoro-7-(4-pentylphenyl)naphthalene

C25H25F3O — CID 139860746

IUPAC3-but-2-enoxy-1,2,8-trifluoro-7-(4-pentylphenyl)naphthalene
SMILESCC=CCOc1cc2ccc(-c3ccc(CCCCC)cc3)c(F)c2c(F)c1F
InChIInChI=1S/C25H25F3O/c1-3-5-7-8-17-9-11-18(12-10-17)20-14-13-19-16-21(29-15-6-4-2)24(27)25(28)22(19)23(20)26/h4,6,9-14,16H,3,5,7-8,15H2,1-2H3
InChIKeyGXTZVHFMSWMGOX-UHFFFAOYSA-N
MW398.47 g/mol
LogP7.61
Rot. Bonds8

About 3-but-2-enoxy-1,2,8-trifluoro-7-(4-pentylphenyl)naphthalene

3-but-2-enoxy-1,2,8-trifluoro-7-(4-pentylphenyl)naphthalene (PubChem CID 139860746) has the molecular formula C25H25F3O and a molecular weight of 398.47 g/mol. Its IUPAC name is 3-but-2-enoxy-1,2,8-trifluoro-7-(4-pentylphenyl)naphthalene.

Molecular Properties

Compound Name3-but-2-enoxy-1,2,8-trifluoro-7-(4-pentylphenyl)naphthalene
PubChem CID139860746
Molecular FormulaC25H25F3O
Molecular Weight398.47 g/mol
Exact Mass398.19
IUPAC Name3-but-2-enoxy-1,2,8-trifluoro-7-(4-pentylphenyl)naphthalene
SMILESCC=CCOc1cc2ccc(-c3ccc(CCCCC)cc3)c(F)c2c(F)c1F
InChIInChI=1S/C25H25F3O/c1-3-5-7-8-17-9-11-18(12-10-17)20-14-13-19-16-21(29-15-6-4-2)24(27)25(28)22(19)23(20)26/h4,6,9-14,16H,3,5,7-8,15H2,1-2H3
InChIKeyGXTZVHFMSWMGOX-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

3-(4-but-2-enoxyphenyl)-1,2,8-trifluoro-7-pentylnaphthalene
CID 139861598
1-dodecoxy-4-[4-(4-dodecylphenyl)phenyl]-2,3-difluorobenzene
CID 54324637
1-[4-(4-dodecylphenyl)phenyl]-2,3-difluoro-4-pentoxybenzene
CID 54557700
1-decoxy-2,3-difluoro-4-[4-(4-pentylphenyl)phenyl]benzene
CID 54447288
7-(4-ethylphenyl)-1,2,8-trifluoro-3-pentylnaphthalene
CID 139861725
2,3-difluoro-1-(4-pentylphenyl)-4-(4-propylphenyl)benzene
CID 14495749
2,3-difluoro-1-[3-fluoro-4-(4-pentylphenyl)phenyl]-4-pentoxybenzene
CID 121369863
2,3-difluoro-1-(2-fluoro-4-nonylphenyl)-4-(4-nonylphenyl)benzene
CID 10768709
2,3-difluoro-1-[3-fluoro-4-(4-hexylphenyl)phenyl]-4-pentoxybenzene
CID 121369867
8-fluoro-7-[4-(4-heptylphenyl)phenyl]-3-octylisochromen-1-one
CID 134191179
1,2,8-trifluoro-3-(4-pentylphenyl)-7-propylnaphthalene
CID 139864133
1-[(E)-but-2-enoxy]-4-butoxy-2,3-difluorobenzene
CID 170380762

Frequently Asked Questions

What is the IUPAC name of 3-but-2-enoxy-1,2,8-trifluoro-7-(4-pentylphenyl)naphthalene?
The IUPAC name of 3-but-2-enoxy-1,2,8-trifluoro-7-(4-pentylphenyl)naphthalene (CID 139860746) is 3-but-2-enoxy-1,2,8-trifluoro-7-(4-pentylphenyl)naphthalene.
What is the SMILES notation for 3-but-2-enoxy-1,2,8-trifluoro-7-(4-pentylphenyl)naphthalene?
The canonical SMILES for 3-but-2-enoxy-1,2,8-trifluoro-7-(4-pentylphenyl)naphthalene is CC=CCOc1cc2ccc(-c3ccc(CCCCC)cc3)c(F)c2c(F)c1F.
What is the InChIKey of 3-but-2-enoxy-1,2,8-trifluoro-7-(4-pentylphenyl)naphthalene?
The InChIKey is GXTZVHFMSWMGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3O/c1-3-5-7-8-17-9-11-18(12-10-17)20-14-13-19-16-21(29-15-6-4-2)24(27)25(28)22(19)23(20)26/h4,6,9-14,16H,3,5,7-8,15H2,1-2H3.
What are the key properties of 3-but-2-enoxy-1,2,8-trifluoro-7-(4-pentylphenyl)naphthalene?
3-but-2-enoxy-1,2,8-trifluoro-7-(4-pentylphenyl)naphthalene 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-but-2-enoxy-1,2,8-trifluoro-7-(4-pentylphenyl)naphthalene is sourced from PubChem (CID 139860746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).