[(Z)-2-cyano-1-(2,6-dichlorophenyl)-3-(dimethylamino)-3-oxoprop-1-enyl] 2,6-dichlorobenzoate

C19H12Cl4N2O3 — CID 21285955

IUPAC[(Z)-2-cyano-1-(2,6-dichlorophenyl)-3-(dimethylamino)-3-oxoprop-1-enyl] 2,6-dichlorobenzoate
SMILESCN(C)C(=O)/C(C#N)=C(\OC(=O)c1c(Cl)cccc1Cl)c1c(Cl)cccc1Cl
InChIInChI=1S/C19H12Cl4N2O3/c1-25(2)18(26)10(9-24)17(15-11(20)5-3-6-12(15)21)28-19(27)16-13(22)7-4-8-14(16)23/h3-8H,1-2H3/b17-10-
InChIKeyAOHTXEUARIYBBR-YVLHZVERSA-N
MW458.13 g/mol
LogP5.48
Rot. Bonds4

About [(Z)-2-cyano-1-(2,6-dichlorophenyl)-3-(dimethylamino)-3-oxoprop-1-enyl] 2,6-dichlorobenzoate

[(Z)-2-cyano-1-(2,6-dichlorophenyl)-3-(dimethylamino)-3-oxoprop-1-enyl] 2,6-dichlorobenzoate (PubChem CID 21285955) has the molecular formula C19H12Cl4N2O3 and a molecular weight of 458.13 g/mol. Its IUPAC name is [(Z)-2-cyano-1-(2,6-dichlorophenyl)-3-(dimethylamino)-3-oxoprop-1-enyl] 2,6-dichlorobenzoate.

Molecular Properties

Compound Name[(Z)-2-cyano-1-(2,6-dichlorophenyl)-3-(dimethylamino)-3-oxoprop-1-enyl] 2,6-dichlorobenzoate
PubChem CID21285955
Molecular FormulaC19H12Cl4N2O3
Molecular Weight458.13 g/mol
Exact Mass455.96
IUPAC Name[(Z)-2-cyano-1-(2,6-dichlorophenyl)-3-(dimethylamino)-3-oxoprop-1-enyl] 2,6-dichlorobenzoate
SMILESCN(C)C(=O)/C(C#N)=C(\OC(=O)c1c(Cl)cccc1Cl)c1c(Cl)cccc1Cl
InChIInChI=1S/C19H12Cl4N2O3/c1-25(2)18(26)10(9-24)17(15-11(20)5-3-6-12(15)21)28-19(27)16-13(22)7-4-8-14(16)23/h3-8H,1-2H3/b17-10-
InChIKeyAOHTXEUARIYBBR-YVLHZVERSA-N
XLogP5.48
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.13
LogP ≤ 55.48
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)-2-cyano-1-(2,6-dichlorophenyl)-3-(dimethylamino)-3-oxoprop-1-enyl] 2,6-dichlorobenzoate?
The IUPAC name of [(Z)-2-cyano-1-(2,6-dichlorophenyl)-3-(dimethylamino)-3-oxoprop-1-enyl] 2,6-dichlorobenzoate (CID 21285955) is [(Z)-2-cyano-1-(2,6-dichlorophenyl)-3-(dimethylamino)-3-oxoprop-1-enyl] 2,6-dichlorobenzoate.
What is the SMILES notation for [(Z)-2-cyano-1-(2,6-dichlorophenyl)-3-(dimethylamino)-3-oxoprop-1-enyl] 2,6-dichlorobenzoate?
The canonical SMILES for [(Z)-2-cyano-1-(2,6-dichlorophenyl)-3-(dimethylamino)-3-oxoprop-1-enyl] 2,6-dichlorobenzoate is CN(C)C(=O)/C(C#N)=C(\OC(=O)c1c(Cl)cccc1Cl)c1c(Cl)cccc1Cl.
What is the InChIKey of [(Z)-2-cyano-1-(2,6-dichlorophenyl)-3-(dimethylamino)-3-oxoprop-1-enyl] 2,6-dichlorobenzoate?
The InChIKey is AOHTXEUARIYBBR-YVLHZVERSA-N. The full InChI is InChI=1S/C19H12Cl4N2O3/c1-25(2)18(26)10(9-24)17(15-11(20)5-3-6-12(15)21)28-19(27)16-13(22)7-4-8-14(16)23/h3-8H,1-2H3/b17-10-.
What are the key properties of [(Z)-2-cyano-1-(2,6-dichlorophenyl)-3-(dimethylamino)-3-oxoprop-1-enyl] 2,6-dichlorobenzoate?
[(Z)-2-cyano-1-(2,6-dichlorophenyl)-3-(dimethylamino)-3-oxoprop-1-enyl] 2,6-dichlorobenzoate has a molecular weight of 458.13 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-cyano-1-(2,6-dichlorophenyl)-3-(dimethylamino)-3-oxoprop-1-enyl] 2,6-dichlorobenzoate is sourced from PubChem (CID 21285955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).