4-[2-[6-(4-but-3-enylphenyl)-1-fluoronaphthalen-2-yl]ethyl]-2-fluorobenzonitrile

C29H23F2N — CID 139872494

IUPAC4-[2-[6-(4-but-3-enylphenyl)-1-fluoronaphthalen-2-yl]ethyl]-2-fluorobenzonitrile
SMILESC=CCCc1ccc(-c2ccc3c(F)c(CCc4ccc(C#N)c(F)c4)ccc3c2)cc1
InChIInChI=1S/C29H23F2N/c1-2-3-4-20-5-9-22(10-6-20)24-15-16-27-25(18-24)14-13-23(29(27)31)11-7-21-8-12-26(19-32)28(30)17-21/h2,5-6,8-10,12-18H,1,3-4,7,11H2
InChIKeyIBZHOJBVOMXFJJ-UHFFFAOYSA-N
MW423.51 g/mol
LogP7.56
Rot. Bonds7

About 4-[2-[6-(4-but-3-enylphenyl)-1-fluoronaphthalen-2-yl]ethyl]-2-fluorobenzonitrile

4-[2-[6-(4-but-3-enylphenyl)-1-fluoronaphthalen-2-yl]ethyl]-2-fluorobenzonitrile (PubChem CID 139872494) has the molecular formula C29H23F2N and a molecular weight of 423.51 g/mol. Its IUPAC name is 4-[2-[6-(4-but-3-enylphenyl)-1-fluoronaphthalen-2-yl]ethyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-[6-(4-but-3-enylphenyl)-1-fluoronaphthalen-2-yl]ethyl]-2-fluorobenzonitrile
PubChem CID139872494
Molecular FormulaC29H23F2N
Molecular Weight423.51 g/mol
Exact Mass423.18
IUPAC Name4-[2-[6-(4-but-3-enylphenyl)-1-fluoronaphthalen-2-yl]ethyl]-2-fluorobenzonitrile
SMILESC=CCCc1ccc(-c2ccc3c(F)c(CCc4ccc(C#N)c(F)c4)ccc3c2)cc1
InChIInChI=1S/C29H23F2N/c1-2-3-4-20-5-9-22(10-6-20)24-15-16-27-25(18-24)14-13-23(29(27)31)11-7-21-8-12-26(19-32)28(30)17-21/h2,5-6,8-10,12-18H,1,3-4,7,11H2
InChIKeyIBZHOJBVOMXFJJ-UHFFFAOYSA-N
XLogP7.56
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.51
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-[2-[6-(4-but-3-enylphenyl)-1-fluoronaphthalen-2-yl]ethyl]-2-fluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(4-but-3-enylphenyl)-1-fluoronaphthalene-2-carbonitrile
CID 139817636
4-[2-[6-(4-but-3-enyl-2-fluorophenyl)-1-fluoronaphthalen-2-yl]ethyl]benzonitrile
CID 139873321
6-(4-but-3-enylphenyl)-2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-1-fluoronaphthalene
CID 139873017
4-[2-[6-[2-(4-but-3-enylphenyl)ethyl]-1-fluoronaphthalen-2-yl]ethynyl]-2-fluorobenzonitrile
CID 139850973
6-(4-but-3-enyl-2-fluorophenyl)-1-fluoro-2-[2-(4-fluorophenyl)ethyl]naphthalene
CID 139875167
6-[2-(4-but-3-enylphenyl)ethyl]-2-[2-(4-chloro-3-fluorophenyl)ethyl]-1-fluoronaphthalene
CID 139873753
6-[2-(4-but-3-enyl-2-fluorophenyl)ethyl]-2-[2-(4-chlorophenyl)ethyl]-1-fluoronaphthalene
CID 139872248
2-fluoro-4-[2-[1-fluoro-6-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalen-2-yl]ethyl]benzonitrile
CID 139850346
4-[2-[6-[2-(4-ethyl-2,6-difluorophenyl)ethyl]-1-fluoronaphthalen-2-yl]ethyl]-2-fluorobenzonitrile
CID 139871615
6-(4-but-3-enyl-2,6-difluorophenyl)-1-fluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalene
CID 139875498
6-(4-but-3-enyl-2-fluorophenyl)-1-fluoro-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene
CID 139872752
2-fluoro-4-[2-[1-fluoro-6-[2-(2-fluoro-4-hexylphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile
CID 139871731

Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-(4-but-3-enylphenyl)-1-fluoronaphthalen-2-yl]ethyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[2-[6-(4-but-3-enylphenyl)-1-fluoronaphthalen-2-yl]ethyl]-2-fluorobenzonitrile (CID 139872494) is 4-[2-[6-(4-but-3-enylphenyl)-1-fluoronaphthalen-2-yl]ethyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[2-[6-(4-but-3-enylphenyl)-1-fluoronaphthalen-2-yl]ethyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[2-[6-(4-but-3-enylphenyl)-1-fluoronaphthalen-2-yl]ethyl]-2-fluorobenzonitrile is C=CCCc1ccc(-c2ccc3c(F)c(CCc4ccc(C#N)c(F)c4)ccc3c2)cc1.
What is the InChIKey of 4-[2-[6-(4-but-3-enylphenyl)-1-fluoronaphthalen-2-yl]ethyl]-2-fluorobenzonitrile?
The InChIKey is IBZHOJBVOMXFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F2N/c1-2-3-4-20-5-9-22(10-6-20)24-15-16-27-25(18-24)14-13-23(29(27)31)11-7-21-8-12-26(19-32)28(30)17-21/h2,5-6,8-10,12-18H,1,3-4,7,11H2.
What are the key properties of 4-[2-[6-(4-but-3-enylphenyl)-1-fluoronaphthalen-2-yl]ethyl]-2-fluorobenzonitrile?
4-[2-[6-(4-but-3-enylphenyl)-1-fluoronaphthalen-2-yl]ethyl]-2-fluorobenzonitrile has a molecular weight of 423.51 g/mol, XLogP of 7.56, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-(4-but-3-enylphenyl)-1-fluoronaphthalen-2-yl]ethyl]-2-fluorobenzonitrile is sourced from PubChem (CID 139872494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).