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

C22H17N3O6 — CID 155562874

IUPAC(E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C(\C#N)C(=O)N/N=C(\C)c2c(O)c3ccc(O)cc3oc2=O)cc1
InChIInChI=1S/C22H17N3O6/c1-12(19-20(27)17-8-5-15(26)10-18(17)31-22(19)29)24-25-21(28)14(11-23)9-13-3-6-16(30-2)7-4-13/h3-10,26-27H,1-2H3,(H,25,28)/b14-9+,24-12+
InChIKeyIHTMCZRPLBCVTC-XSTQIDSTSA-N
MW419.39 g/mol
LogP2.66
Rot. Bonds5

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

(E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 155562874) has the molecular formula C22H17N3O6 and a molecular weight of 419.39 g/mol. Its IUPAC name is (E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(4-methoxyphenyl)prop-2-enamide
PubChem CID155562874
Molecular FormulaC22H17N3O6
Molecular Weight419.39 g/mol
Exact Mass419.11
IUPAC Name(E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C(\C#N)C(=O)N/N=C(\C)c2c(O)c3ccc(O)cc3oc2=O)cc1
InChIInChI=1S/C22H17N3O6/c1-12(19-20(27)17-8-5-15(26)10-18(17)31-22(19)29)24-25-21(28)14(11-23)9-13-3-6-16(30-2)7-4-13/h3-10,26-27H,1-2H3,(H,25,28)/b14-9+,24-12+
InChIKeyIHTMCZRPLBCVTC-XSTQIDSTSA-N
XLogP2.66
TPSA145.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.39
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-(4-methoxyphenyl)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

Related Compounds

[(E)-[(E)-1-(7-methoxy-2-oxochromen-8-yl)-3-phenylprop-2-enylidene]amino]urea
CID 118725784
[(E)-[(E)-1-(7-methoxy-2-oxochromen-8-yl)-3-(4-methylphenyl)prop-2-enylidene]amino]urea
CID 118725785
(E)-2-cyano-3-(3,4-dimethoxyphenyl)-N-[(E)-1-(8-methoxy-2-oxochromen-3-yl)ethylideneamino]prop-2-enamide
CID 134130358
(E)-2-cyano-N-[(E)-1-(8-methoxy-2-oxochromen-3-yl)ethylideneamino]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 134131055
(E)-2-cyano-N-[(E)-1-(8-methoxy-2-oxochromen-3-yl)ethylideneamino]-3-(4-methoxyphenyl)prop-2-enamide
CID 134131587
N'-[(E)-(2-hydroxyphenyl)methylidene]-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetohydrazide
CID 135550888
(2Z)-2-[1-(7-hydroxy-2-oxo-2H-chromen-3-yl)ethylidene]hydrazinecarbothioamide
CID 135656247
2-cyano-N-[(E)-1-(7-hydroxy-2-oxochromen-3-yl)ethylideneamino]acetamide
CID 135433194
ethyl N-[(E)-[5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-ylidene]amino]carbamate
CID 136058444
N-[(E)-(2,4-dihydroxyphenyl)methyleneamino]-2-oxo-chromene-3-carboxamide
CID 137242181
(E)-3-(4-bromophenyl)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]prop-2-enamide
CID 155524397
(E)-3-(2-chlorophenyl)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]prop-2-enamide
CID 155533292

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(4-methoxyphenyl)prop-2-enamide (CID 155562874) is (E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(/C=C(\C#N)C(=O)N/N=C(\C)c2c(O)c3ccc(O)cc3oc2=O)cc1.
What is the InChIKey of (E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is IHTMCZRPLBCVTC-XSTQIDSTSA-N. The full InChI is InChI=1S/C22H17N3O6/c1-12(19-20(27)17-8-5-15(26)10-18(17)31-22(19)29)24-25-21(28)14(11-23)9-13-3-6-16(30-2)7-4-13/h3-10,26-27H,1-2H3,(H,25,28)/b14-9+,24-12+.
What are the key properties of (E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(4-methoxyphenyl)prop-2-enamide?
(E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 419.39 g/mol, XLogP of 2.66, 5 rotatable bonds, 3 hydrogen bond donors, and 8 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-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 155562874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).