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

C21H15N3O6 — CID 155552118

IUPAC(E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(4-hydroxyphenyl)prop-2-enamide
SMILESC/C(=N\NC(=O)/C(C#N)=C/c1ccc(O)cc1)c1c(O)c2ccc(O)cc2oc1=O
InChIInChI=1S/C21H15N3O6/c1-11(18-19(27)16-7-6-15(26)9-17(16)30-21(18)29)23-24-20(28)13(10-22)8-12-2-4-14(25)5-3-12/h2-9,25-27H,1H3,(H,24,28)/b13-8+,23-11+
InChIKeyODJRPMCLXNJLNR-HDMAUQOBSA-N
MW405.37 g/mol
LogP2.36
Rot. Bonds4

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

(E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(4-hydroxyphenyl)prop-2-enamide (PubChem CID 155552118) has the molecular formula C21H15N3O6 and a molecular weight of 405.37 g/mol. Its IUPAC name is (E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(4-hydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(4-hydroxyphenyl)prop-2-enamide
PubChem CID155552118
Molecular FormulaC21H15N3O6
Molecular Weight405.37 g/mol
Exact Mass405.10
IUPAC Name(E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(4-hydroxyphenyl)prop-2-enamide
SMILESC/C(=N\NC(=O)/C(C#N)=C/c1ccc(O)cc1)c1c(O)c2ccc(O)cc2oc1=O
InChIInChI=1S/C21H15N3O6/c1-11(18-19(27)16-7-6-15(26)9-17(16)30-21(18)29)23-24-20(28)13(10-22)8-12-2-4-14(25)5-3-12/h2-9,25-27H,1H3,(H,24,28)/b13-8+,23-11+
InChIKeyODJRPMCLXNJLNR-HDMAUQOBSA-N
XLogP2.36
TPSA156.15 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.37
LogP ≤ 52.36
H-Bond Donors ≤ 54
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-hydroxyphenyl)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)-2-cyano-N-[(E)-1-(8-methoxy-2-oxochromen-3-yl)ethylideneamino]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 134131055
(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
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
N-[(E)-(2-hydroxy-4-methoxyphenyl)methylideneamino]-2-oxochromene-3-carboxamide
CID 155537956
(E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(2-nitrophenyl)prop-2-enamide
CID 155541471
(E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(4-nitrophenyl)prop-2-enamide
CID 155547364
(E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(4-methoxyphenyl)prop-2-enamide
CID 155562874
(E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 155512793

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-hydroxyphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(4-hydroxyphenyl)prop-2-enamide (CID 155552118) is (E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(4-hydroxyphenyl)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-hydroxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(4-hydroxyphenyl)prop-2-enamide is C/C(=N\NC(=O)/C(C#N)=C/c1ccc(O)cc1)c1c(O)c2ccc(O)cc2oc1=O.
What is the InChIKey of (E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(4-hydroxyphenyl)prop-2-enamide?
The InChIKey is ODJRPMCLXNJLNR-HDMAUQOBSA-N. The full InChI is InChI=1S/C21H15N3O6/c1-11(18-19(27)16-7-6-15(26)9-17(16)30-21(18)29)23-24-20(28)13(10-22)8-12-2-4-14(25)5-3-12/h2-9,25-27H,1H3,(H,24,28)/b13-8+,23-11+.
What are the key properties of (E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(4-hydroxyphenyl)prop-2-enamide?
(E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(4-hydroxyphenyl)prop-2-enamide has a molecular weight of 405.37 g/mol, XLogP of 2.36, 4 rotatable bonds, 4 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-hydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 155552118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).