(Z)-2-(2,6-dichlorobenzoyl)-3-(4-methoxyphenyl)prop-2-enenitrile

C17H11Cl2NO2 — CID 47046373

IUPAC(Z)-2-(2,6-dichlorobenzoyl)-3-(4-methoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(/C=C(/C#N)C(=O)c2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C17H11Cl2NO2/c1-22-13-7-5-11(6-8-13)9-12(10-20)17(21)16-14(18)3-2-4-15(16)19/h2-9H,1H3/b12-9-
InChIKeyZAMWZYJGHQZTDS-XFXZXTDPSA-N
MW332.19 g/mol
LogP4.79
Rot. Bonds4

About (Z)-2-(2,6-dichlorobenzoyl)-3-(4-methoxyphenyl)prop-2-enenitrile

(Z)-2-(2,6-dichlorobenzoyl)-3-(4-methoxyphenyl)prop-2-enenitrile (PubChem CID 47046373) has the molecular formula C17H11Cl2NO2 and a molecular weight of 332.19 g/mol. Its IUPAC name is (Z)-2-(2,6-dichlorobenzoyl)-3-(4-methoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(2,6-dichlorobenzoyl)-3-(4-methoxyphenyl)prop-2-enenitrile
PubChem CID47046373
Molecular FormulaC17H11Cl2NO2
Molecular Weight332.19 g/mol
Exact Mass331.02
IUPAC Name(Z)-2-(2,6-dichlorobenzoyl)-3-(4-methoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(/C=C(/C#N)C(=O)c2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C17H11Cl2NO2/c1-22-13-7-5-11(6-8-13)9-12(10-20)17(21)16-14(18)3-2-4-15(16)19/h2-9H,1H3/b12-9-
InChIKeyZAMWZYJGHQZTDS-XFXZXTDPSA-N
XLogP4.79
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.19
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-methoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 3902239
(E)-2-(2,6-dichlorobenzoyl)-3-(4-methoxy-3-propoxyphenyl)prop-2-enenitrile
CID 52644357
[2-(2-chlorophenyl)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7506291
4-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoate
CID 8828787
(2Z)-2-[(4-methoxyphenyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 2324707
3-(4-methoxyphenyl)-2-(1-methylpyrrole-2-carbonyl)prop-2-enenitrile
CID 53396548
(2E)-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile
CID 47241601
(Z)-2-cyano-3-(4-methoxyphenyl)-N-methylprop-2-enamide
CID 19183442
(Z)-2-cyano-3-(4-methoxyphenyl)-N,N-dimethylprop-2-enamide
CID 5375025
(Z)-2-(2,6-dichlorobenzoyl)-3-quinolin-6-ylprop-2-enenitrile
CID 55772039
(E)-3-[4-(dimethylamino)phenyl]-2-(4-methoxybenzoyl)prop-2-enenitrile
CID 8685083
ethyl 4-[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 7927648

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(2,6-dichlorobenzoyl)-3-(4-methoxyphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-2-(2,6-dichlorobenzoyl)-3-(4-methoxyphenyl)prop-2-enenitrile (CID 47046373) is (Z)-2-(2,6-dichlorobenzoyl)-3-(4-methoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(2,6-dichlorobenzoyl)-3-(4-methoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(2,6-dichlorobenzoyl)-3-(4-methoxyphenyl)prop-2-enenitrile is COc1ccc(/C=C(/C#N)C(=O)c2c(Cl)cccc2Cl)cc1.
What is the InChIKey of (Z)-2-(2,6-dichlorobenzoyl)-3-(4-methoxyphenyl)prop-2-enenitrile?
The InChIKey is ZAMWZYJGHQZTDS-XFXZXTDPSA-N. The full InChI is InChI=1S/C17H11Cl2NO2/c1-22-13-7-5-11(6-8-13)9-12(10-20)17(21)16-14(18)3-2-4-15(16)19/h2-9H,1H3/b12-9-.
What are the key properties of (Z)-2-(2,6-dichlorobenzoyl)-3-(4-methoxyphenyl)prop-2-enenitrile?
(Z)-2-(2,6-dichlorobenzoyl)-3-(4-methoxyphenyl)prop-2-enenitrile has a molecular weight of 332.19 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(2,6-dichlorobenzoyl)-3-(4-methoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 47046373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).