[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate

C23H24N2O7 — CID 19182142

IUPAC[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
SMILESCOCCNC(=O)/C(C#N)=C/c1ccc(OC(=O)c2ccc(OC)c(OC)c2)c(OC)c1
InChIInChI=1S/C23H24N2O7/c1-28-10-9-25-22(26)17(14-24)11-15-5-7-19(20(12-15)30-3)32-23(27)16-6-8-18(29-2)21(13-16)31-4/h5-8,11-13H,9-10H2,1-4H3,(H,25,26)/b17-11+
InChIKeyQFPKZUFVIXJBQC-GZTJUZNOSA-N
MW440.45 g/mol
LogP2.60
Rot. Bonds10

About [4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate

[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate (PubChem CID 19182142) has the molecular formula C23H24N2O7 and a molecular weight of 440.45 g/mol. Its IUPAC name is [4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
PubChem CID19182142
Molecular FormulaC23H24N2O7
Molecular Weight440.45 g/mol
Exact Mass440.16
IUPAC Name[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
SMILESCOCCNC(=O)/C(C#N)=C/c1ccc(OC(=O)c2ccc(OC)c(OC)c2)c(OC)c1
InChIInChI=1S/C23H24N2O7/c1-28-10-9-25-22(26)17(14-24)11-15-5-7-19(20(12-15)30-3)32-23(27)16-6-8-18(29-2)21(13-16)31-4/h5-8,11-13H,9-10H2,1-4H3,(H,25,26)/b17-11+
InChIKeyQFPKZUFVIXJBQC-GZTJUZNOSA-N
XLogP2.60
TPSA116.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate 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-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-ethylbenzoate
CID 19225923
[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl] 3,4-dimethoxybenzoate
CID 19211175
[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-ethylphenoxy)acetate
CID 19179639
[4-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 1188775
[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzoate
CID 19211001
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 19182143
(E)-2-cyano-3-(3,4-diethoxyphenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 124628043
[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 4-propan-2-ylbenzoate
CID 2071964
[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 19182188
[4-[(E)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 42911393
[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-oxochromene-3-carboxylate
CID 19189300
[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(3-chlorophenoxy)acetate
CID 19179853

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate?
The IUPAC name of [4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate (CID 19182142) is [4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate.
What is the SMILES notation for [4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate?
The canonical SMILES for [4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate is COCCNC(=O)/C(C#N)=C/c1ccc(OC(=O)c2ccc(OC)c(OC)c2)c(OC)c1.
What is the InChIKey of [4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate?
The InChIKey is QFPKZUFVIXJBQC-GZTJUZNOSA-N. The full InChI is InChI=1S/C23H24N2O7/c1-28-10-9-25-22(26)17(14-24)11-15-5-7-19(20(12-15)30-3)32-23(27)16-6-8-18(29-2)21(13-16)31-4/h5-8,11-13H,9-10H2,1-4H3,(H,25,26)/b17-11+.
What are the key properties of [4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate?
[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate has a molecular weight of 440.45 g/mol, XLogP of 2.60, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 19182142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).