1-[2-(2-ethyl-3,4,5-trifluorophenyl)ethynyl]-4-[2-(4-methylphenyl)ethynyl]naphthalene

C29H19F3 — CID 130468843

IUPAC1-[2-(2-ethyl-3,4,5-trifluorophenyl)ethynyl]-4-[2-(4-methylphenyl)ethynyl]naphthalene
SMILESCCc1c(C#Cc2ccc(C#Cc3ccc(C)cc3)c3ccccc23)cc(F)c(F)c1F
InChIInChI=1S/C29H19F3/c1-3-24-23(18-27(30)29(32)28(24)31)17-16-22-15-14-21(25-6-4-5-7-26(22)25)13-12-20-10-8-19(2)9-11-20/h4-11,14-15,18H,3H2,1-2H3
InChIKeyKMKVQJQCOGABPM-UHFFFAOYSA-N
MW424.47 g/mol
LogP6.93
Rot. Bonds1

About 1-[2-(2-ethyl-3,4,5-trifluorophenyl)ethynyl]-4-[2-(4-methylphenyl)ethynyl]naphthalene

1-[2-(2-ethyl-3,4,5-trifluorophenyl)ethynyl]-4-[2-(4-methylphenyl)ethynyl]naphthalene (PubChem CID 130468843) has the molecular formula C29H19F3 and a molecular weight of 424.47 g/mol. Its IUPAC name is 1-[2-(2-ethyl-3,4,5-trifluorophenyl)ethynyl]-4-[2-(4-methylphenyl)ethynyl]naphthalene.

Molecular Properties

Compound Name1-[2-(2-ethyl-3,4,5-trifluorophenyl)ethynyl]-4-[2-(4-methylphenyl)ethynyl]naphthalene
PubChem CID130468843
Molecular FormulaC29H19F3
Molecular Weight424.47 g/mol
Exact Mass424.14
IUPAC Name1-[2-(2-ethyl-3,4,5-trifluorophenyl)ethynyl]-4-[2-(4-methylphenyl)ethynyl]naphthalene
SMILESCCc1c(C#Cc2ccc(C#Cc3ccc(C)cc3)c3ccccc23)cc(F)c(F)c1F
InChIInChI=1S/C29H19F3/c1-3-24-23(18-27(30)29(32)28(24)31)17-16-22-15-14-21(25-6-4-5-7-26(22)25)13-12-20-10-8-19(2)9-11-20/h4-11,14-15,18H,3H2,1-2H3
InChIKeyKMKVQJQCOGABPM-UHFFFAOYSA-N
XLogP6.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.47
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-ethyl-2-fluoro-1-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112344
6-ethyl-1-fluoro-2-[2-(4-methylphenyl)ethynyl]naphthalene
CID 139875710
1-[2-(4-methylphenyl)ethynyl]-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]naphthalene
CID 59146812
1-[2-[4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]-2-fluoro-4-methylbenzene
CID 22112182
1,2,3-trifluoro-4-(2-phenylethynyl)benzene
CID 68772874
1-[2-[4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]-2,3-difluoro-4-methylbenzene
CID 22112244
1-methyl-4-[2-[2-[2-[2-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene
CID 25058797
2,4-dimethyl-1-[2-(4-methylphenyl)ethynyl]benzene;1-[2-(4-ethylphenyl)ethynyl]-2,4-dimethylbenzene
CID 158296087
6-[2-(4-ethylphenyl)ethynyl]-1-fluoro-2-[2-(3,4,5-trifluorophenyl)ethynyl]naphthalene
CID 139850630
2,3-difluoro-1-methyl-4-[2-[4-(4-methylphenyl)phenyl]ethynyl]benzene
CID 69096697
ethane;1-methyl-4-(2-phenylethynyl)benzene
CID 91544809
1-[2-(2-fluoro-4-methylphenyl)ethynyl]-2,5-dimethyl-4-[2-(4-methylphenyl)ethynyl]benzene
CID 21359625

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-ethyl-3,4,5-trifluorophenyl)ethynyl]-4-[2-(4-methylphenyl)ethynyl]naphthalene?
The IUPAC name of 1-[2-(2-ethyl-3,4,5-trifluorophenyl)ethynyl]-4-[2-(4-methylphenyl)ethynyl]naphthalene (CID 130468843) is 1-[2-(2-ethyl-3,4,5-trifluorophenyl)ethynyl]-4-[2-(4-methylphenyl)ethynyl]naphthalene.
What is the SMILES notation for 1-[2-(2-ethyl-3,4,5-trifluorophenyl)ethynyl]-4-[2-(4-methylphenyl)ethynyl]naphthalene?
The canonical SMILES for 1-[2-(2-ethyl-3,4,5-trifluorophenyl)ethynyl]-4-[2-(4-methylphenyl)ethynyl]naphthalene is CCc1c(C#Cc2ccc(C#Cc3ccc(C)cc3)c3ccccc23)cc(F)c(F)c1F.
What is the InChIKey of 1-[2-(2-ethyl-3,4,5-trifluorophenyl)ethynyl]-4-[2-(4-methylphenyl)ethynyl]naphthalene?
The InChIKey is KMKVQJQCOGABPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19F3/c1-3-24-23(18-27(30)29(32)28(24)31)17-16-22-15-14-21(25-6-4-5-7-26(22)25)13-12-20-10-8-19(2)9-11-20/h4-11,14-15,18H,3H2,1-2H3.
What are the key properties of 1-[2-(2-ethyl-3,4,5-trifluorophenyl)ethynyl]-4-[2-(4-methylphenyl)ethynyl]naphthalene?
1-[2-(2-ethyl-3,4,5-trifluorophenyl)ethynyl]-4-[2-(4-methylphenyl)ethynyl]naphthalene has a molecular weight of 424.47 g/mol, XLogP of 6.93, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-ethyl-3,4,5-trifluorophenyl)ethynyl]-4-[2-(4-methylphenyl)ethynyl]naphthalene is sourced from PubChem (CID 130468843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).