(E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(3,4-dimethoxyphenyl)prop-2-enamide

C23H19N3O7 — CID 155512793

IUPAC(E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C(\C#N)C(=O)N/N=C(\C)c2c(O)c3ccc(O)cc3oc2=O)cc1OC
InChIInChI=1S/C23H19N3O7/c1-12(20-21(28)16-6-5-15(27)10-18(16)33-23(20)30)25-26-22(29)14(11-24)8-13-4-7-17(31-2)19(9-13)32-3/h4-10,27-28H,1-3H3,(H,26,29)/b14-8+,25-12+
InChIKeyOVCWKQWEMIYOPE-XUUPRLASSA-N
MW449.42 g/mol
LogP2.67
Rot. Bonds6

About (E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(3,4-dimethoxyphenyl)prop-2-enamide

(E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(3,4-dimethoxyphenyl)prop-2-enamide (PubChem CID 155512793) has the molecular formula C23H19N3O7 and a molecular weight of 449.42 g/mol. Its IUPAC name is (E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(3,4-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(3,4-dimethoxyphenyl)prop-2-enamide
PubChem CID155512793
Molecular FormulaC23H19N3O7
Molecular Weight449.42 g/mol
Exact Mass449.12
IUPAC Name(E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C(\C#N)C(=O)N/N=C(\C)c2c(O)c3ccc(O)cc3oc2=O)cc1OC
InChIInChI=1S/C23H19N3O7/c1-12(20-21(28)16-6-5-15(27)10-18(16)33-23(20)30)25-26-22(29)14(11-24)8-13-4-7-17(31-2)19(9-13)32-3/h4-10,27-28H,1-3H3,(H,26,29)/b14-8+,25-12+
InChIKeyOVCWKQWEMIYOPE-XUUPRLASSA-N
XLogP2.67
TPSA154.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.42
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(3,4-dimethoxyphenyl)prop-2-enamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(3,4-dimethoxyphenyl)prop-2-enamide (CID 155512793) is (E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(3,4-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(3,4-dimethoxyphenyl)prop-2-enamide is COc1ccc(/C=C(\C#N)C(=O)N/N=C(\C)c2c(O)c3ccc(O)cc3oc2=O)cc1OC.
What is the InChIKey of (E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The InChIKey is OVCWKQWEMIYOPE-XUUPRLASSA-N. The full InChI is InChI=1S/C23H19N3O7/c1-12(20-21(28)16-6-5-15(27)10-18(16)33-23(20)30)25-26-22(29)14(11-24)8-13-4-7-17(31-2)19(9-13)32-3/h4-10,27-28H,1-3H3,(H,26,29)/b14-8+,25-12+.
What are the key properties of (E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
(E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(3,4-dimethoxyphenyl)prop-2-enamide has a molecular weight of 449.42 g/mol, XLogP of 2.67, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(3,4-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 155512793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).