6-(4-but-3-enylphenyl)-1-fluoro-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethynyl]naphthalene

C30H22F4O — CID 139850829

IUPAC6-(4-but-3-enylphenyl)-1-fluoro-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethynyl]naphthalene
SMILESC=CCCc1ccc(-c2ccc3c(F)c(C#Cc4ccc(OCC(F)(F)F)cc4)ccc3c2)cc1
InChIInChI=1S/C30H22F4O/c1-2-3-4-21-5-10-23(11-6-21)25-15-18-28-26(19-25)14-13-24(29(28)31)12-7-22-8-16-27(17-9-22)35-20-30(32,33)34/h2,5-6,8-11,13-19H,1,3-4,20H2
InChIKeyIHKAKNKKPWKGFK-UHFFFAOYSA-N
MW474.50 g/mol
LogP8.11
Rot. Bonds6

About 6-(4-but-3-enylphenyl)-1-fluoro-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethynyl]naphthalene

6-(4-but-3-enylphenyl)-1-fluoro-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethynyl]naphthalene (PubChem CID 139850829) has the molecular formula C30H22F4O and a molecular weight of 474.50 g/mol. Its IUPAC name is 6-(4-but-3-enylphenyl)-1-fluoro-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethynyl]naphthalene.

Molecular Properties

Compound Name6-(4-but-3-enylphenyl)-1-fluoro-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethynyl]naphthalene
PubChem CID139850829
Molecular FormulaC30H22F4O
Molecular Weight474.50 g/mol
Exact Mass474.16
IUPAC Name6-(4-but-3-enylphenyl)-1-fluoro-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethynyl]naphthalene
SMILESC=CCCc1ccc(-c2ccc3c(F)c(C#Cc4ccc(OCC(F)(F)F)cc4)ccc3c2)cc1
InChIInChI=1S/C30H22F4O/c1-2-3-4-21-5-10-23(11-6-21)25-15-18-28-26(19-25)14-13-24(29(28)31)12-7-22-8-16-27(17-9-22)35-20-30(32,33)34/h2,5-6,8-11,13-19H,1,3-4,20H2
InChIKeyIHKAKNKKPWKGFK-UHFFFAOYSA-N
XLogP8.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.50
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-(4-but-3-enylphenyl)-2-[2-(4-butylphenyl)ethynyl]-1-fluoronaphthalene
CID 139876405
6-[2-(4-but-3-enylphenyl)ethynyl]-2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-1-fluoronaphthalene
CID 139850659
6-(4-but-3-enylphenyl)-1-fluoro-2-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139877097
2-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-6-(4-heptylphenyl)naphthalene
CID 139876511
2-[2-[4-(4-but-3-enylphenyl)phenyl]ethynyl]-1-fluoro-6-propylnaphthalene
CID 139877478
2-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalene
CID 139876095
2-[2-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]ethynyl]-1-fluoro-6-propylnaphthalene
CID 139876195
6-(4-but-3-enyl-2-fluorophenyl)-1-fluoro-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene
CID 139872752
6-but-3-enyl-2-[2-[4-[2-(4-ethylphenyl)ethyl]phenyl]ethynyl]-1-fluoronaphthalene
CID 139876866
6-but-3-enyl-2-[2-[4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]-1-fluoronaphthalene
CID 139877193
6-(4-but-3-enylphenyl)-1-fluoronaphthalene-2-carbonitrile
CID 139817636
6-(4-but-3-enylphenyl)-1-fluoro-2-(trifluoromethyl)naphthalene
CID 139855517

Frequently Asked Questions

What is the IUPAC name of 6-(4-but-3-enylphenyl)-1-fluoro-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethynyl]naphthalene?
The IUPAC name of 6-(4-but-3-enylphenyl)-1-fluoro-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethynyl]naphthalene (CID 139850829) is 6-(4-but-3-enylphenyl)-1-fluoro-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethynyl]naphthalene.
What is the SMILES notation for 6-(4-but-3-enylphenyl)-1-fluoro-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethynyl]naphthalene?
The canonical SMILES for 6-(4-but-3-enylphenyl)-1-fluoro-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethynyl]naphthalene is C=CCCc1ccc(-c2ccc3c(F)c(C#Cc4ccc(OCC(F)(F)F)cc4)ccc3c2)cc1.
What is the InChIKey of 6-(4-but-3-enylphenyl)-1-fluoro-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethynyl]naphthalene?
The InChIKey is IHKAKNKKPWKGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F4O/c1-2-3-4-21-5-10-23(11-6-21)25-15-18-28-26(19-25)14-13-24(29(28)31)12-7-22-8-16-27(17-9-22)35-20-30(32,33)34/h2,5-6,8-11,13-19H,1,3-4,20H2.
What are the key properties of 6-(4-but-3-enylphenyl)-1-fluoro-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethynyl]naphthalene?
6-(4-but-3-enylphenyl)-1-fluoro-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethynyl]naphthalene has a molecular weight of 474.50 g/mol, XLogP of 8.11, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-but-3-enylphenyl)-1-fluoro-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethynyl]naphthalene is sourced from PubChem (CID 139850829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).