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

C23H20N4O5 — CID 155527125

IUPAC(E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-[4-(dimethylamino)phenyl]prop-2-enamide
SMILESC/C(=N\NC(=O)/C(C#N)=C/c1ccc(N(C)C)cc1)c1c(O)c2ccc(O)cc2oc1=O
InChIInChI=1S/C23H20N4O5/c1-13(20-21(29)18-9-8-17(28)11-19(18)32-23(20)31)25-26-22(30)15(12-24)10-14-4-6-16(7-5-14)27(2)3/h4-11,28-29H,1-3H3,(H,26,30)/b15-10+,25-13+
InChIKeyVQPGMDPHWLCGHM-FHFHDDFQSA-N
MW432.44 g/mol
LogP2.72
Rot. Bonds5

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

(E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-[4-(dimethylamino)phenyl]prop-2-enamide (PubChem CID 155527125) has the molecular formula C23H20N4O5 and a molecular weight of 432.44 g/mol. Its IUPAC name is (E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-[4-(dimethylamino)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-[4-(dimethylamino)phenyl]prop-2-enamide
PubChem CID155527125
Molecular FormulaC23H20N4O5
Molecular Weight432.44 g/mol
Exact Mass432.14
IUPAC Name(E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-[4-(dimethylamino)phenyl]prop-2-enamide
SMILESC/C(=N\NC(=O)/C(C#N)=C/c1ccc(N(C)C)cc1)c1c(O)c2ccc(O)cc2oc1=O
InChIInChI=1S/C23H20N4O5/c1-13(20-21(29)18-9-8-17(28)11-19(18)32-23(20)31)25-26-22(30)15(12-24)10-14-4-6-16(7-5-14)27(2)3/h4-11,28-29H,1-3H3,(H,26,30)/b15-10+,25-13+
InChIKeyVQPGMDPHWLCGHM-FHFHDDFQSA-N
XLogP2.72
TPSA139.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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'}

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Related Compounds

N'-[(E)-[4-(Dimethylamino)phenyl]methylidene]-2-[(4-methyl-2-oxo-2H-chromen-7-YL)oxy]acetohydrazide
CID 6881773
N-[[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2-(7-hydroxy-2-oxochromen-4-yl)acetamide
CID 5357531
(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
2-(tert-Butylhydrazono)-N-(3,4-dimethylphenyl)-3-(7-hydroxy-2-oxo-2H-chromen-4-yl)propanamide
CID 5871846
4-[4-(dimethylamino)phenyl]-6-(7-hydroxy-2-oxo-4-phenylchromen-8-yl)-2-oxo-1H-pyridine-3-carbonitrile
CID 45482141
8-[5-[4-(dimethylamino)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]-7-hydroxy-4-phenylchromen-2-one
CID 136123517
(E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(3-nitrophenyl)prop-2-enamide
CID 155549969
N-[(E)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2-(7-hydroxy-2-oxochromen-4-yl)acetamide
CID 9615407
[2-[(2E)-2-[2-(3,4-dimethylanilino)-1-[(7-hydroxy-2-oxo-chromen-4-yl)methyl]-2-oxo-ethylidene]hydrazino]-2-oxo-ethyl]-trimethyl-ammonium
CID 6916270
4-(dimethylamino)-N-[(E)-(2-hydroxy-4,6-dimethoxyphenyl)methylideneamino]benzamide
CID 135518263
N'-(4-(dimethylamino)benzylidene)-4-((4-methyl-2-oxo-2h-chromen-7-yl)oxy)butanehydrazide
CID 134813006

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-(dimethylamino)phenyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-[4-(dimethylamino)phenyl]prop-2-enamide (CID 155527125) is (E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-[4-(dimethylamino)phenyl]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-(dimethylamino)phenyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-[4-(dimethylamino)phenyl]prop-2-enamide is C/C(=N\NC(=O)/C(C#N)=C/c1ccc(N(C)C)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-(dimethylamino)phenyl]prop-2-enamide?
The InChIKey is VQPGMDPHWLCGHM-FHFHDDFQSA-N. The full InChI is InChI=1S/C23H20N4O5/c1-13(20-21(29)18-9-8-17(28)11-19(18)32-23(20)31)25-26-22(30)15(12-24)10-14-4-6-16(7-5-14)27(2)3/h4-11,28-29H,1-3H3,(H,26,30)/b15-10+,25-13+.
What are the key properties of (E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-[4-(dimethylamino)phenyl]prop-2-enamide?
(E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-[4-(dimethylamino)phenyl]prop-2-enamide has a molecular weight of 432.44 g/mol, XLogP of 2.72, 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-(dimethylamino)phenyl]prop-2-enamide is sourced from PubChem (CID 155527125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).