4-[2-[6-[2-(4-ethylphenyl)ethyl]-1-fluoronaphthalen-2-yl]ethynyl]benzonitrile

C29H22FN — CID 139851337

IUPAC4-[2-[6-[2-(4-ethylphenyl)ethyl]-1-fluoronaphthalen-2-yl]ethynyl]benzonitrile
SMILESCCc1ccc(CCc2ccc3c(F)c(C#Cc4ccc(C#N)cc4)ccc3c2)cc1
InChIInChI=1S/C29H22FN/c1-2-21-3-5-22(6-4-21)7-10-24-14-18-28-27(19-24)17-16-26(29(28)30)15-13-23-8-11-25(20-31)12-9-23/h3-6,8-9,11-12,14,16-19H,2,7,10H2,1H3
InChIKeyJISULUIBHHUCAG-UHFFFAOYSA-N
MW403.50 g/mol
LogP6.60
Rot. Bonds4

About 4-[2-[6-[2-(4-ethylphenyl)ethyl]-1-fluoronaphthalen-2-yl]ethynyl]benzonitrile

4-[2-[6-[2-(4-ethylphenyl)ethyl]-1-fluoronaphthalen-2-yl]ethynyl]benzonitrile (PubChem CID 139851337) has the molecular formula C29H22FN and a molecular weight of 403.50 g/mol. Its IUPAC name is 4-[2-[6-[2-(4-ethylphenyl)ethyl]-1-fluoronaphthalen-2-yl]ethynyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[6-[2-(4-ethylphenyl)ethyl]-1-fluoronaphthalen-2-yl]ethynyl]benzonitrile
PubChem CID139851337
Molecular FormulaC29H22FN
Molecular Weight403.50 g/mol
Exact Mass403.17
IUPAC Name4-[2-[6-[2-(4-ethylphenyl)ethyl]-1-fluoronaphthalen-2-yl]ethynyl]benzonitrile
SMILESCCc1ccc(CCc2ccc3c(F)c(C#Cc4ccc(C#N)cc4)ccc3c2)cc1
InChIInChI=1S/C29H22FN/c1-2-21-3-5-22(6-4-21)7-10-24-14-18-28-27(19-24)17-16-26(29(28)30)15-13-23-8-11-25(20-31)12-9-23/h3-6,8-9,11-12,14,16-19H,2,7,10H2,1H3
InChIKeyJISULUIBHHUCAG-UHFFFAOYSA-N
XLogP6.60
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.50
LogP ≤ 56.60
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

4-[2-[1-fluoro-6-[2-(4-propylphenyl)ethyl]naphthalen-2-yl]ethynyl]benzonitrile
CID 139850846
2-[2-(4-ethylphenyl)ethynyl]-1-fluoro-6-[2-(4-pentylphenyl)ethyl]naphthalene
CID 139877472
6-but-3-enyl-2-[2-[4-[2-(4-ethylphenyl)ethyl]phenyl]ethynyl]-1-fluoronaphthalene
CID 139876866
1-fluoro-6-[2-(4-pentylphenyl)ethyl]-2-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 139876192
6-but-3-enyl-2-[2-[4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]-1-fluoronaphthalene
CID 139877193
6-ethyl-1-fluoro-2-[2-(4-methylphenyl)ethynyl]naphthalene
CID 139875710
1-fluoro-6-heptyl-2-[2-[4-[2-(4-pentylphenyl)ethyl]phenyl]ethynyl]naphthalene
CID 139876285
4-[2-(6-ethyl-1-fluoronaphthalen-2-yl)ethynyl]-2-fluorobenzonitrile
CID 139851411
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
4-[2-(6-ethyl-1-fluoronaphthalen-2-yl)ethynyl]-2,6-difluorobenzonitrile
CID 139851320
1-fluoro-6-pentyl-2-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139876678

Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-[2-(4-ethylphenyl)ethyl]-1-fluoronaphthalen-2-yl]ethynyl]benzonitrile?
The IUPAC name of 4-[2-[6-[2-(4-ethylphenyl)ethyl]-1-fluoronaphthalen-2-yl]ethynyl]benzonitrile (CID 139851337) is 4-[2-[6-[2-(4-ethylphenyl)ethyl]-1-fluoronaphthalen-2-yl]ethynyl]benzonitrile.
What is the SMILES notation for 4-[2-[6-[2-(4-ethylphenyl)ethyl]-1-fluoronaphthalen-2-yl]ethynyl]benzonitrile?
The canonical SMILES for 4-[2-[6-[2-(4-ethylphenyl)ethyl]-1-fluoronaphthalen-2-yl]ethynyl]benzonitrile is CCc1ccc(CCc2ccc3c(F)c(C#Cc4ccc(C#N)cc4)ccc3c2)cc1.
What is the InChIKey of 4-[2-[6-[2-(4-ethylphenyl)ethyl]-1-fluoronaphthalen-2-yl]ethynyl]benzonitrile?
The InChIKey is JISULUIBHHUCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22FN/c1-2-21-3-5-22(6-4-21)7-10-24-14-18-28-27(19-24)17-16-26(29(28)30)15-13-23-8-11-25(20-31)12-9-23/h3-6,8-9,11-12,14,16-19H,2,7,10H2,1H3.
What are the key properties of 4-[2-[6-[2-(4-ethylphenyl)ethyl]-1-fluoronaphthalen-2-yl]ethynyl]benzonitrile?
4-[2-[6-[2-(4-ethylphenyl)ethyl]-1-fluoronaphthalen-2-yl]ethynyl]benzonitrile has a molecular weight of 403.50 g/mol, XLogP of 6.60, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-[2-(4-ethylphenyl)ethyl]-1-fluoronaphthalen-2-yl]ethynyl]benzonitrile is sourced from PubChem (CID 139851337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).