5-[2-(4-butylphenyl)ethynyl]-1-fluoronaphthalene-2-carbonitrile

C23H18FN — CID 139817669

IUPAC5-[2-(4-butylphenyl)ethynyl]-1-fluoronaphthalene-2-carbonitrile
SMILESCCCCc1ccc(C#Cc2cccc3c(F)c(C#N)ccc23)cc1
InChIInChI=1S/C23H18FN/c1-2-3-5-17-8-10-18(11-9-17)12-13-19-6-4-7-22-21(19)15-14-20(16-25)23(22)24/h4,6-11,14-15H,2-3,5H2,1H3
InChIKeyLXMMOSPBXAQQOT-UHFFFAOYSA-N
MW327.40 g/mol
LogP5.59
Rot. Bonds3

About 5-[2-(4-butylphenyl)ethynyl]-1-fluoronaphthalene-2-carbonitrile

5-[2-(4-butylphenyl)ethynyl]-1-fluoronaphthalene-2-carbonitrile (PubChem CID 139817669) has the molecular formula C23H18FN and a molecular weight of 327.40 g/mol. Its IUPAC name is 5-[2-(4-butylphenyl)ethynyl]-1-fluoronaphthalene-2-carbonitrile.

Molecular Properties

Compound Name5-[2-(4-butylphenyl)ethynyl]-1-fluoronaphthalene-2-carbonitrile
PubChem CID139817669
Molecular FormulaC23H18FN
Molecular Weight327.40 g/mol
Exact Mass327.14
IUPAC Name5-[2-(4-butylphenyl)ethynyl]-1-fluoronaphthalene-2-carbonitrile
SMILESCCCCc1ccc(C#Cc2cccc3c(F)c(C#N)ccc23)cc1
InChIInChI=1S/C23H18FN/c1-2-3-5-17-8-10-18(11-9-17)12-13-19-6-4-7-22-21(19)15-14-20(16-25)23(22)24/h4,6-11,14-15H,2-3,5H2,1H3
InChIKeyLXMMOSPBXAQQOT-UHFFFAOYSA-N
XLogP5.59
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.40
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(4-butyl-2-fluorophenyl)ethynyl]-1-fluoronaphthalene-2-carbonitrile
CID 139817624
4-[2-(4-butylphenyl)ethynyl]-2-fluorobenzonitrile
CID 67820029
1-[2-(4-butylphenyl)ethynyl]-4-[(E)-1,2-difluoro-2-(3,4,5-trifluorophenyl)ethenyl]naphthalene
CID 70896347
2-[2-(4-butylphenyl)ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139876452
2-[2-[4-[2-(4-butylphenyl)ethynyl]phenyl]ethynyl]-1-fluoro-6-heptylnaphthalene
CID 139877237
2-fluoro-4-[2-(4-heptylphenyl)ethynyl]benzonitrile
CID 67820034
2-fluoro-4-[2-(4-nonylphenyl)ethynyl]benzonitrile
CID 67820097
1-fluoro-6-[2-(4-pentylphenyl)ethyl]-2-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 139876192
1-fluoro-6-pentyl-2-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139876678
1-fluoro-6-heptyl-2-[2-[4-[2-(4-heptylphenyl)ethyl]phenyl]ethynyl]naphthalene
CID 139876181
6-ethyl-1-fluoro-2-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139877504
1-fluoro-6-heptyl-2-[2-[4-[2-(4-pentylphenyl)ethyl]phenyl]ethynyl]naphthalene
CID 139876285

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-butylphenyl)ethynyl]-1-fluoronaphthalene-2-carbonitrile?
The IUPAC name of 5-[2-(4-butylphenyl)ethynyl]-1-fluoronaphthalene-2-carbonitrile (CID 139817669) is 5-[2-(4-butylphenyl)ethynyl]-1-fluoronaphthalene-2-carbonitrile.
What is the SMILES notation for 5-[2-(4-butylphenyl)ethynyl]-1-fluoronaphthalene-2-carbonitrile?
The canonical SMILES for 5-[2-(4-butylphenyl)ethynyl]-1-fluoronaphthalene-2-carbonitrile is CCCCc1ccc(C#Cc2cccc3c(F)c(C#N)ccc23)cc1.
What is the InChIKey of 5-[2-(4-butylphenyl)ethynyl]-1-fluoronaphthalene-2-carbonitrile?
The InChIKey is LXMMOSPBXAQQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN/c1-2-3-5-17-8-10-18(11-9-17)12-13-19-6-4-7-22-21(19)15-14-20(16-25)23(22)24/h4,6-11,14-15H,2-3,5H2,1H3.
What are the key properties of 5-[2-(4-butylphenyl)ethynyl]-1-fluoronaphthalene-2-carbonitrile?
5-[2-(4-butylphenyl)ethynyl]-1-fluoronaphthalene-2-carbonitrile has a molecular weight of 327.40 g/mol, XLogP of 5.59, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-butylphenyl)ethynyl]-1-fluoronaphthalene-2-carbonitrile is sourced from PubChem (CID 139817669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).