[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-oxochromene-3-carboxylate

C24H20N2O7 — CID 19189300

IUPAC[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-oxochromene-3-carboxylate
SMILESCOCCNC(=O)/C(C#N)=C/c1ccc(OC(=O)c2cc3ccccc3oc2=O)c(OC)c1
InChIInChI=1S/C24H20N2O7/c1-30-10-9-26-22(27)17(14-25)11-15-7-8-20(21(12-15)31-2)33-24(29)18-13-16-5-3-4-6-19(16)32-23(18)28/h3-8,11-13H,9-10H2,1-2H3,(H,26,27)/b17-11+
InChIKeyBLYGXTXSFGHSEJ-GZTJUZNOSA-N
MW448.43 g/mol
LogP2.69
Rot. Bonds8

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

[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-oxochromene-3-carboxylate (PubChem CID 19189300) has the molecular formula C24H20N2O7 and a molecular weight of 448.43 g/mol. Its IUPAC name is [4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-oxochromene-3-carboxylate
PubChem CID19189300
Molecular FormulaC24H20N2O7
Molecular Weight448.43 g/mol
Exact Mass448.13
IUPAC Name[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-oxochromene-3-carboxylate
SMILESCOCCNC(=O)/C(C#N)=C/c1ccc(OC(=O)c2cc3ccccc3oc2=O)c(OC)c1
InChIInChI=1S/C24H20N2O7/c1-30-10-9-26-22(27)17(14-25)11-15-7-8-20(21(12-15)31-2)33-24(29)18-13-16-5-3-4-6-19(16)32-23(18)28/h3-8,11-13H,9-10H2,1-2H3,(H,26,27)/b17-11+
InChIKeyBLYGXTXSFGHSEJ-GZTJUZNOSA-N
XLogP2.69
TPSA127.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.43
LogP ≤ 52.69
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': 'cumarine', '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] 2-oxochromene-3-carboxylate 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-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-oxochromene-3-carboxylate
CID 2954125
[4-[(Z)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-oxochromene-3-carboxylate
CID 1188804
[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 6-methoxy-2-oxochromene-3-carboxylate
CID 19207246
[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 19182142
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-oxochromene-3-carboxylate
CID 19196290
[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-oxochromene-3-carboxylate
CID 19212582
[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-ethylbenzoate
CID 19225923
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-oxochromene-3-carboxylate
CID 1193414
[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-ethylphenoxy)acetate
CID 19179639
(E)-3-(1-benzofuran-2-yl)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 24582628
[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 19184640
[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 6-bromo-2-oxochromene-3-carboxylate
CID 19227465

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-oxochromene-3-carboxylate?
The IUPAC name of [4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-oxochromene-3-carboxylate (CID 19189300) is [4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-oxochromene-3-carboxylate.
What is the SMILES notation for [4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-oxochromene-3-carboxylate?
The canonical SMILES for [4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-oxochromene-3-carboxylate is COCCNC(=O)/C(C#N)=C/c1ccc(OC(=O)c2cc3ccccc3oc2=O)c(OC)c1.
What is the InChIKey of [4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-oxochromene-3-carboxylate?
The InChIKey is BLYGXTXSFGHSEJ-GZTJUZNOSA-N. The full InChI is InChI=1S/C24H20N2O7/c1-30-10-9-26-22(27)17(14-25)11-15-7-8-20(21(12-15)31-2)33-24(29)18-13-16-5-3-4-6-19(16)32-23(18)28/h3-8,11-13H,9-10H2,1-2H3,(H,26,27)/b17-11+.
What are the key properties of [4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-oxochromene-3-carboxylate?
[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-oxochromene-3-carboxylate has a molecular weight of 448.43 g/mol, XLogP of 2.69, 8 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] 2-oxochromene-3-carboxylate is sourced from PubChem (CID 19189300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).