[4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 3-(3,4-dichlorophenyl)prop-2-enoate

C23H18Cl2N2O4 — CID 5056312

IUPAC[4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 3-(3,4-dichlorophenyl)prop-2-enoate
SMILESC=CCNC(=O)C(C#N)=Cc1ccc(OC(=O)C=Cc2ccc(Cl)c(Cl)c2)c(OC)c1
InChIInChI=1S/C23H18Cl2N2O4/c1-3-10-27-23(29)17(14-26)11-16-5-8-20(21(13-16)30-2)31-22(28)9-6-15-4-7-18(24)19(25)12-15/h3-9,11-13H,1,10H2,2H3,(H,27,29)
InChIKeyAHMYAUJKTWSVLI-UHFFFAOYSA-N
MW457.31 g/mol
LogP4.83
Rot. Bonds8

About [4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 3-(3,4-dichlorophenyl)prop-2-enoate

[4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 3-(3,4-dichlorophenyl)prop-2-enoate (PubChem CID 5056312) has the molecular formula C23H18Cl2N2O4 and a molecular weight of 457.31 g/mol. Its IUPAC name is [4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 3-(3,4-dichlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 3-(3,4-dichlorophenyl)prop-2-enoate
PubChem CID5056312
Molecular FormulaC23H18Cl2N2O4
Molecular Weight457.31 g/mol
Exact Mass456.06
IUPAC Name[4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 3-(3,4-dichlorophenyl)prop-2-enoate
SMILESC=CCNC(=O)C(C#N)=Cc1ccc(OC(=O)C=Cc2ccc(Cl)c(Cl)c2)c(OC)c1
InChIInChI=1S/C23H18Cl2N2O4/c1-3-10-27-23(29)17(14-26)11-16-5-8-20(21(13-16)30-2)31-22(28)9-6-15-4-7-18(24)19(25)12-15/h3-9,11-13H,1,10H2,2H3,(H,27,29)
InChIKeyAHMYAUJKTWSVLI-UHFFFAOYSA-N
XLogP4.83
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.31
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 3-(3,4-dichlorophenyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 3-(3,4-diethoxyphenyl)prop-2-enoate
CID 71967234
(E)-2-cyano-3-(3,4-dimethoxyphenyl)-N-prop-2-enylprop-2-enamide
CID 6521725
[4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 2-(2-chlorophenoxy)acetate
CID 5059669
[4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 2-(4-chlorophenoxy)acetate
CID 5059549
[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] (E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoate
CID 19185082
[4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 2-(2,4-dibromophenoxy)acetate
CID 5059554
[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 19211827
[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate
CID 19178249
(Z)-2-cyano-3-(4-hydroxy-3,5-dimethoxyphenyl)-N-prop-2-enylprop-2-enamide
CID 2427174
(Z)-2-cyano-3-(4-methoxy-3-nitrophenyl)-N-prop-2-enylprop-2-enamide
CID 19183712
[4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 2-(4-nitrophenoxy)acetate
CID 5059555
[4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 3-methyl-4-nitrobenzoate
CID 5051965

Frequently Asked Questions

What is the IUPAC name of [4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 3-(3,4-dichlorophenyl)prop-2-enoate?
The IUPAC name of [4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 3-(3,4-dichlorophenyl)prop-2-enoate (CID 5056312) is [4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 3-(3,4-dichlorophenyl)prop-2-enoate.
What is the SMILES notation for [4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 3-(3,4-dichlorophenyl)prop-2-enoate?
The canonical SMILES for [4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 3-(3,4-dichlorophenyl)prop-2-enoate is C=CCNC(=O)C(C#N)=Cc1ccc(OC(=O)C=Cc2ccc(Cl)c(Cl)c2)c(OC)c1.
What is the InChIKey of [4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 3-(3,4-dichlorophenyl)prop-2-enoate?
The InChIKey is AHMYAUJKTWSVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2N2O4/c1-3-10-27-23(29)17(14-26)11-16-5-8-20(21(13-16)30-2)31-22(28)9-6-15-4-7-18(24)19(25)12-15/h3-9,11-13H,1,10H2,2H3,(H,27,29).
What are the key properties of [4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 3-(3,4-dichlorophenyl)prop-2-enoate?
[4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 3-(3,4-dichlorophenyl)prop-2-enoate has a molecular weight of 457.31 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 3-(3,4-dichlorophenyl)prop-2-enoate is sourced from PubChem (CID 5056312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).