4-[2-[1-fluoro-6-[2-(4-propylphenyl)ethyl]naphthalen-2-yl]ethynyl]benzonitrile

C30H24FN — CID 139850846

IUPAC4-[2-[1-fluoro-6-[2-(4-propylphenyl)ethyl]naphthalen-2-yl]ethynyl]benzonitrile
SMILESCCCc1ccc(CCc2ccc3c(F)c(C#Cc4ccc(C#N)cc4)ccc3c2)cc1
InChIInChI=1S/C30H24FN/c1-2-3-22-4-6-23(7-5-22)8-11-25-15-19-29-28(20-25)18-17-27(30(29)31)16-14-24-9-12-26(21-32)13-10-24/h4-7,9-10,12-13,15,17-20H,2-3,8,11H2,1H3
InChIKeyHSCDSZKCLWOZEV-UHFFFAOYSA-N
MW417.53 g/mol
LogP6.99
Rot. Bonds5

About 4-[2-[1-fluoro-6-[2-(4-propylphenyl)ethyl]naphthalen-2-yl]ethynyl]benzonitrile

4-[2-[1-fluoro-6-[2-(4-propylphenyl)ethyl]naphthalen-2-yl]ethynyl]benzonitrile (PubChem CID 139850846) has the molecular formula C30H24FN and a molecular weight of 417.53 g/mol. Its IUPAC name is 4-[2-[1-fluoro-6-[2-(4-propylphenyl)ethyl]naphthalen-2-yl]ethynyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[1-fluoro-6-[2-(4-propylphenyl)ethyl]naphthalen-2-yl]ethynyl]benzonitrile
PubChem CID139850846
Molecular FormulaC30H24FN
Molecular Weight417.53 g/mol
Exact Mass417.19
IUPAC Name4-[2-[1-fluoro-6-[2-(4-propylphenyl)ethyl]naphthalen-2-yl]ethynyl]benzonitrile
SMILESCCCc1ccc(CCc2ccc3c(F)c(C#Cc4ccc(C#N)cc4)ccc3c2)cc1
InChIInChI=1S/C30H24FN/c1-2-3-22-4-6-23(7-5-22)8-11-25-15-19-29-28(20-25)18-17-27(30(29)31)16-14-24-9-12-26(21-32)13-10-24/h4-7,9-10,12-13,15,17-20H,2-3,8,11H2,1H3
InChIKeyHSCDSZKCLWOZEV-UHFFFAOYSA-N
XLogP6.99
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.53
LogP ≤ 56.99
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-[6-[2-(4-ethylphenyl)ethyl]-1-fluoronaphthalen-2-yl]ethynyl]benzonitrile
CID 139851337
1-fluoro-6-pentyl-2-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139876678
1-fluoro-6-hexyl-2-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139876067
1-fluoro-6-[2-(4-pentylphenyl)ethyl]-2-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 139876192
1-fluoro-6-heptyl-2-[2-[4-[2-(4-pentylphenyl)ethyl]phenyl]ethynyl]naphthalene
CID 139876285
1-fluoro-6-heptyl-2-[2-[4-[2-(4-heptylphenyl)ethyl]phenyl]ethynyl]naphthalene
CID 139876181
2-[2-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]ethynyl]-1-fluoro-6-propylnaphthalene
CID 139876195
4-[1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalen-2-yl]benzonitrile
CID 139850430
2-[2-[4-(4-but-3-enylphenyl)phenyl]ethynyl]-1-fluoro-6-propylnaphthalene
CID 139877478
2-[2-(4-ethylphenyl)ethynyl]-1-fluoro-6-[2-(4-pentylphenyl)ethyl]naphthalene
CID 139877472
2-[2-[4-[2-(4-butylphenyl)ethynyl]phenyl]ethynyl]-1-fluoro-6-heptylnaphthalene
CID 139877237
2-[2-(4-chlorophenyl)ethynyl]-1-fluoro-6-(4-propylphenyl)naphthalene
CID 139851165

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-fluoro-6-[2-(4-propylphenyl)ethyl]naphthalen-2-yl]ethynyl]benzonitrile?
The IUPAC name of 4-[2-[1-fluoro-6-[2-(4-propylphenyl)ethyl]naphthalen-2-yl]ethynyl]benzonitrile (CID 139850846) is 4-[2-[1-fluoro-6-[2-(4-propylphenyl)ethyl]naphthalen-2-yl]ethynyl]benzonitrile.
What is the SMILES notation for 4-[2-[1-fluoro-6-[2-(4-propylphenyl)ethyl]naphthalen-2-yl]ethynyl]benzonitrile?
The canonical SMILES for 4-[2-[1-fluoro-6-[2-(4-propylphenyl)ethyl]naphthalen-2-yl]ethynyl]benzonitrile is CCCc1ccc(CCc2ccc3c(F)c(C#Cc4ccc(C#N)cc4)ccc3c2)cc1.
What is the InChIKey of 4-[2-[1-fluoro-6-[2-(4-propylphenyl)ethyl]naphthalen-2-yl]ethynyl]benzonitrile?
The InChIKey is HSCDSZKCLWOZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24FN/c1-2-3-22-4-6-23(7-5-22)8-11-25-15-19-29-28(20-25)18-17-27(30(29)31)16-14-24-9-12-26(21-32)13-10-24/h4-7,9-10,12-13,15,17-20H,2-3,8,11H2,1H3.
What are the key properties of 4-[2-[1-fluoro-6-[2-(4-propylphenyl)ethyl]naphthalen-2-yl]ethynyl]benzonitrile?
4-[2-[1-fluoro-6-[2-(4-propylphenyl)ethyl]naphthalen-2-yl]ethynyl]benzonitrile has a molecular weight of 417.53 g/mol, XLogP of 6.99, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-fluoro-6-[2-(4-propylphenyl)ethyl]naphthalen-2-yl]ethynyl]benzonitrile is sourced from PubChem (CID 139850846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).