(E)-3-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-2-(3-fluorophenyl)prop-2-enenitrile

C22H14Cl2FNO — CID 126396717

IUPAC(E)-3-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-2-(3-fluorophenyl)prop-2-enenitrile
SMILESN#C/C(=C/c1ccccc1OCc1ccc(Cl)cc1Cl)c1cccc(F)c1
InChIInChI=1S/C22H14Cl2FNO/c23-19-9-8-17(21(24)12-19)14-27-22-7-2-1-4-16(22)10-18(13-26)15-5-3-6-20(25)11-15/h1-12H,14H2/b18-10-
InChIKeyLRVRAYONLCRPBS-ZDLGFXPLSA-N
MW398.26 g/mol
LogP6.78
Rot. Bonds5

About (E)-3-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-2-(3-fluorophenyl)prop-2-enenitrile

(E)-3-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-2-(3-fluorophenyl)prop-2-enenitrile (PubChem CID 126396717) has the molecular formula C22H14Cl2FNO and a molecular weight of 398.26 g/mol. Its IUPAC name is (E)-3-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-2-(3-fluorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-2-(3-fluorophenyl)prop-2-enenitrile
PubChem CID126396717
Molecular FormulaC22H14Cl2FNO
Molecular Weight398.26 g/mol
Exact Mass397.04
IUPAC Name(E)-3-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-2-(3-fluorophenyl)prop-2-enenitrile
SMILESN#C/C(=C/c1ccccc1OCc1ccc(Cl)cc1Cl)c1cccc(F)c1
InChIInChI=1S/C22H14Cl2FNO/c23-19-9-8-17(21(24)12-19)14-27-22-7-2-1-4-16(22)10-18(13-26)15-5-3-6-20(25)11-15/h1-12H,14H2/b18-10-
InChIKeyLRVRAYONLCRPBS-ZDLGFXPLSA-N
XLogP6.78
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.26
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126398125
4-[1-cyano-2-[2-[(2,4-dichlorophenyl)methoxy]phenyl]ethenyl]benzoic acid
CID 3555032
(E)-3-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126398458
(E)-2-(4-chlorophenyl)-3-[2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 126366484
2-[[4-bromo-2-[2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzonitrile
CID 2971737
2-[[2-[2-(4-chlorophenyl)-2-cyanoethenyl]phenoxy]methyl]benzonitrile
CID 2953041
2-(2-chlorophenyl)-3-[2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 3882737
2-(4-chlorophenyl)-3-(2-phenylmethoxyphenyl)prop-2-enenitrile
CID 2952464
(E)-3-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126396075
2,4-dichloro-1-[(2-fluorophenoxy)methyl]benzene
CID 60627817
(E)-3-[2-(naphthalen-1-ylmethoxy)phenyl]-2-phenylprop-2-enenitrile
CID 126370031
(E)-2-cyano-3-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide
CID 94851322

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-2-(3-fluorophenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-2-(3-fluorophenyl)prop-2-enenitrile (CID 126396717) is (E)-3-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-2-(3-fluorophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-2-(3-fluorophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-2-(3-fluorophenyl)prop-2-enenitrile is N#C/C(=C/c1ccccc1OCc1ccc(Cl)cc1Cl)c1cccc(F)c1.
What is the InChIKey of (E)-3-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-2-(3-fluorophenyl)prop-2-enenitrile?
The InChIKey is LRVRAYONLCRPBS-ZDLGFXPLSA-N. The full InChI is InChI=1S/C22H14Cl2FNO/c23-19-9-8-17(21(24)12-19)14-27-22-7-2-1-4-16(22)10-18(13-26)15-5-3-6-20(25)11-15/h1-12H,14H2/b18-10-.
What are the key properties of (E)-3-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-2-(3-fluorophenyl)prop-2-enenitrile?
(E)-3-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-2-(3-fluorophenyl)prop-2-enenitrile has a molecular weight of 398.26 g/mol, XLogP of 6.78, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-2-(3-fluorophenyl)prop-2-enenitrile is sourced from PubChem (CID 126396717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).