methyl 2-[(E)-3-(3-chloro-4-fluoroanilino)-2-cyano-3-oxoprop-1-enyl]benzoate

C18H12ClFN2O3 — CID 9353337

IUPACmethyl 2-[(E)-3-(3-chloro-4-fluoroanilino)-2-cyano-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccccc1/C=C(\C#N)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C18H12ClFN2O3/c1-25-18(24)14-5-3-2-4-11(14)8-12(10-21)17(23)22-13-6-7-16(20)15(19)9-13/h2-9H,1H3,(H,22,23)/b12-8+
InChIKeySOOZLJPYJCFLFO-XYOKQWHBSA-N
MW358.76 g/mol
LogP3.81
Rot. Bonds4

About methyl 2-[(E)-3-(3-chloro-4-fluoroanilino)-2-cyano-3-oxoprop-1-enyl]benzoate

methyl 2-[(E)-3-(3-chloro-4-fluoroanilino)-2-cyano-3-oxoprop-1-enyl]benzoate (PubChem CID 9353337) has the molecular formula C18H12ClFN2O3 and a molecular weight of 358.76 g/mol. Its IUPAC name is methyl 2-[(E)-3-(3-chloro-4-fluoroanilino)-2-cyano-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(E)-3-(3-chloro-4-fluoroanilino)-2-cyano-3-oxoprop-1-enyl]benzoate
PubChem CID9353337
Molecular FormulaC18H12ClFN2O3
Molecular Weight358.76 g/mol
Exact Mass358.05
IUPAC Namemethyl 2-[(E)-3-(3-chloro-4-fluoroanilino)-2-cyano-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccccc1/C=C(\C#N)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C18H12ClFN2O3/c1-25-18(24)14-5-3-2-4-11(14)8-12(10-21)17(23)22-13-6-7-16(20)15(19)9-13/h2-9H,1H3,(H,22,23)/b12-8+
InChIKeySOOZLJPYJCFLFO-XYOKQWHBSA-N
XLogP3.81
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.76
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

methyl 2-[(E)-2-cyano-3-(3,4-dimethoxyanilino)-3-oxoprop-1-enyl]benzoate
CID 9353326
methyl 2-[[(Z)-3-(3-chloro-4-fluoroanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108851627
methyl 2-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]benzoate
CID 9365665
(E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-phenylprop-2-enamide
CID 35728453
(E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(2-nitrophenyl)prop-2-enamide
CID 7969568
methyl 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoacetyl]amino]benzoate
CID 108512480
methyl 2-[(E)-3-(4-chlorophenyl)-2-cyano-3-oxoprop-1-enyl]benzoate
CID 9366103
(E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enamide
CID 7969673
(Z)-2-cyano-3-(2-fluorophenyl)-N-(3-methoxyphenyl)prop-2-enamide
CID 51166998
N-(4-chlorophenyl)-2-cyano-3-(2-methylphenyl)prop-2-enamide
CID 2865855
(E)-2-cyano-3-(2,4-dichlorophenyl)-N-(3-methoxyphenyl)prop-2-enamide
CID 18283096
(E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 7969625

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-3-(3-chloro-4-fluoroanilino)-2-cyano-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 2-[(E)-3-(3-chloro-4-fluoroanilino)-2-cyano-3-oxoprop-1-enyl]benzoate (CID 9353337) is methyl 2-[(E)-3-(3-chloro-4-fluoroanilino)-2-cyano-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 2-[(E)-3-(3-chloro-4-fluoroanilino)-2-cyano-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 2-[(E)-3-(3-chloro-4-fluoroanilino)-2-cyano-3-oxoprop-1-enyl]benzoate is COC(=O)c1ccccc1/C=C(\C#N)C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of methyl 2-[(E)-3-(3-chloro-4-fluoroanilino)-2-cyano-3-oxoprop-1-enyl]benzoate?
The InChIKey is SOOZLJPYJCFLFO-XYOKQWHBSA-N. The full InChI is InChI=1S/C18H12ClFN2O3/c1-25-18(24)14-5-3-2-4-11(14)8-12(10-21)17(23)22-13-6-7-16(20)15(19)9-13/h2-9H,1H3,(H,22,23)/b12-8+.
What are the key properties of methyl 2-[(E)-3-(3-chloro-4-fluoroanilino)-2-cyano-3-oxoprop-1-enyl]benzoate?
methyl 2-[(E)-3-(3-chloro-4-fluoroanilino)-2-cyano-3-oxoprop-1-enyl]benzoate has a molecular weight of 358.76 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-3-(3-chloro-4-fluoroanilino)-2-cyano-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 9353337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).