4-[2-[6-(4-but-3-enyl-2-fluorophenyl)-1-fluoronaphthalen-2-yl]ethyl]benzonitrile

C29H23F2N — CID 139873321

IUPAC4-[2-[6-(4-but-3-enyl-2-fluorophenyl)-1-fluoronaphthalen-2-yl]ethyl]benzonitrile
SMILESC=CCCc1ccc(-c2ccc3c(F)c(CCc4ccc(C#N)cc4)ccc3c2)c(F)c1
InChIInChI=1S/C29H23F2N/c1-2-3-4-21-10-15-26(28(30)17-21)24-14-16-27-25(18-24)13-12-23(29(27)31)11-9-20-5-7-22(19-32)8-6-20/h2,5-8,10,12-18H,1,3-4,9,11H2
InChIKeyFTUGVQAYHZXWJA-UHFFFAOYSA-N
MW423.51 g/mol
LogP7.56
Rot. Bonds7

About 4-[2-[6-(4-but-3-enyl-2-fluorophenyl)-1-fluoronaphthalen-2-yl]ethyl]benzonitrile

4-[2-[6-(4-but-3-enyl-2-fluorophenyl)-1-fluoronaphthalen-2-yl]ethyl]benzonitrile (PubChem CID 139873321) has the molecular formula C29H23F2N and a molecular weight of 423.51 g/mol. Its IUPAC name is 4-[2-[6-(4-but-3-enyl-2-fluorophenyl)-1-fluoronaphthalen-2-yl]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[6-(4-but-3-enyl-2-fluorophenyl)-1-fluoronaphthalen-2-yl]ethyl]benzonitrile
PubChem CID139873321
Molecular FormulaC29H23F2N
Molecular Weight423.51 g/mol
Exact Mass423.18
IUPAC Name4-[2-[6-(4-but-3-enyl-2-fluorophenyl)-1-fluoronaphthalen-2-yl]ethyl]benzonitrile
SMILESC=CCCc1ccc(-c2ccc3c(F)c(CCc4ccc(C#N)cc4)ccc3c2)c(F)c1
InChIInChI=1S/C29H23F2N/c1-2-3-4-21-10-15-26(28(30)17-21)24-14-16-27-25(18-24)13-12-23(29(27)31)11-9-20-5-7-22(19-32)8-6-20/h2,5-8,10,12-18H,1,3-4,9,11H2
InChIKeyFTUGVQAYHZXWJA-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'}

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Related Compounds

6-(4-but-3-enyl-2-fluorophenyl)-1-fluoro-2-[2-(4-fluorophenyl)ethyl]naphthalene
CID 139875167
4-[2-[1-fluoro-6-(2-fluoro-4-prop-2-enoxyphenyl)naphthalen-2-yl]ethyl]benzonitrile
CID 139874546
4-[2-[6-(4-but-3-enylphenyl)-1-fluoronaphthalen-2-yl]ethyl]-2-fluorobenzonitrile
CID 139872494
6-(4-but-3-enyl-2-fluorophenyl)-1-fluoro-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene
CID 139872752
4-[2-[6-[2,6-difluoro-4-[(E)-pent-3-enyl]phenyl]-1-fluoronaphthalen-2-yl]ethyl]benzonitrile
CID 139874761
6-(4-but-3-enylphenyl)-2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-1-fluoronaphthalene
CID 139873017
4-[2-[1-fluoro-6-(2-fluoro-4-hexoxyphenyl)naphthalen-2-yl]ethyl]benzonitrile
CID 139870962
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
6-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-2-[2-(4-methylphenyl)ethyl]naphthalene
CID 139876900
6-(4-but-3-enylphenyl)-1-fluoronaphthalene-2-carbonitrile
CID 139817636
1-fluoro-6-(2-fluoro-4-prop-2-enoxyphenyl)-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene
CID 139874633

Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-(4-but-3-enyl-2-fluorophenyl)-1-fluoronaphthalen-2-yl]ethyl]benzonitrile?
The IUPAC name of 4-[2-[6-(4-but-3-enyl-2-fluorophenyl)-1-fluoronaphthalen-2-yl]ethyl]benzonitrile (CID 139873321) is 4-[2-[6-(4-but-3-enyl-2-fluorophenyl)-1-fluoronaphthalen-2-yl]ethyl]benzonitrile.
What is the SMILES notation for 4-[2-[6-(4-but-3-enyl-2-fluorophenyl)-1-fluoronaphthalen-2-yl]ethyl]benzonitrile?
The canonical SMILES for 4-[2-[6-(4-but-3-enyl-2-fluorophenyl)-1-fluoronaphthalen-2-yl]ethyl]benzonitrile is C=CCCc1ccc(-c2ccc3c(F)c(CCc4ccc(C#N)cc4)ccc3c2)c(F)c1.
What is the InChIKey of 4-[2-[6-(4-but-3-enyl-2-fluorophenyl)-1-fluoronaphthalen-2-yl]ethyl]benzonitrile?
The InChIKey is FTUGVQAYHZXWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F2N/c1-2-3-4-21-10-15-26(28(30)17-21)24-14-16-27-25(18-24)13-12-23(29(27)31)11-9-20-5-7-22(19-32)8-6-20/h2,5-8,10,12-18H,1,3-4,9,11H2.
What are the key properties of 4-[2-[6-(4-but-3-enyl-2-fluorophenyl)-1-fluoronaphthalen-2-yl]ethyl]benzonitrile?
4-[2-[6-(4-but-3-enyl-2-fluorophenyl)-1-fluoronaphthalen-2-yl]ethyl]benzonitrile 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-enyl-2-fluorophenyl)-1-fluoronaphthalen-2-yl]ethyl]benzonitrile is sourced from PubChem (CID 139873321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).