[(Z)-1-(2-chlorophenyl)-2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl] 2-chlorobenzoate

C19H14Cl2N2O3 — CID 21286044

IUPAC[(Z)-1-(2-chlorophenyl)-2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl] 2-chlorobenzoate
SMILESCN(C)C(=O)/C(C#N)=C(\OC(=O)c1ccccc1Cl)c1ccccc1Cl
InChIInChI=1S/C19H14Cl2N2O3/c1-23(2)18(24)14(11-22)17(12-7-3-5-9-15(12)20)26-19(25)13-8-4-6-10-16(13)21/h3-10H,1-2H3/b17-14-
InChIKeyOVXHBPOYONJMCK-VKAVYKQESA-N
MW389.24 g/mol
LogP4.17
Rot. Bonds4

About [(Z)-1-(2-chlorophenyl)-2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl] 2-chlorobenzoate

[(Z)-1-(2-chlorophenyl)-2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl] 2-chlorobenzoate (PubChem CID 21286044) has the molecular formula C19H14Cl2N2O3 and a molecular weight of 389.24 g/mol. Its IUPAC name is [(Z)-1-(2-chlorophenyl)-2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[(Z)-1-(2-chlorophenyl)-2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl] 2-chlorobenzoate
PubChem CID21286044
Molecular FormulaC19H14Cl2N2O3
Molecular Weight389.24 g/mol
Exact Mass388.04
IUPAC Name[(Z)-1-(2-chlorophenyl)-2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl] 2-chlorobenzoate
SMILESCN(C)C(=O)/C(C#N)=C(\OC(=O)c1ccccc1Cl)c1ccccc1Cl
InChIInChI=1S/C19H14Cl2N2O3/c1-23(2)18(24)14(11-22)17(12-7-3-5-9-15(12)20)26-19(25)13-8-4-6-10-16(13)21/h3-10H,1-2H3/b17-14-
InChIKeyOVXHBPOYONJMCK-VKAVYKQESA-N
XLogP4.17
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.24
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-1-(2-chlorophenyl)-2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl] 2-chlorobenzoate?
The IUPAC name of [(Z)-1-(2-chlorophenyl)-2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl] 2-chlorobenzoate (CID 21286044) is [(Z)-1-(2-chlorophenyl)-2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl] 2-chlorobenzoate.
What is the SMILES notation for [(Z)-1-(2-chlorophenyl)-2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl] 2-chlorobenzoate?
The canonical SMILES for [(Z)-1-(2-chlorophenyl)-2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl] 2-chlorobenzoate is CN(C)C(=O)/C(C#N)=C(\OC(=O)c1ccccc1Cl)c1ccccc1Cl.
What is the InChIKey of [(Z)-1-(2-chlorophenyl)-2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl] 2-chlorobenzoate?
The InChIKey is OVXHBPOYONJMCK-VKAVYKQESA-N. The full InChI is InChI=1S/C19H14Cl2N2O3/c1-23(2)18(24)14(11-22)17(12-7-3-5-9-15(12)20)26-19(25)13-8-4-6-10-16(13)21/h3-10H,1-2H3/b17-14-.
What are the key properties of [(Z)-1-(2-chlorophenyl)-2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl] 2-chlorobenzoate?
[(Z)-1-(2-chlorophenyl)-2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl] 2-chlorobenzoate has a molecular weight of 389.24 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-(2-chlorophenyl)-2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl] 2-chlorobenzoate is sourced from PubChem (CID 21286044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).