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

C21H14N4O7 — CID 155549969

IUPAC(E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(3-nitrophenyl)prop-2-enamide
SMILESC/C(=N\NC(=O)/C(C#N)=C/c1cccc([N+](=O)[O-])c1)c1c(O)c2ccc(O)cc2oc1=O
InChIInChI=1S/C21H14N4O7/c1-11(18-19(27)16-6-5-15(26)9-17(16)32-21(18)29)23-24-20(28)13(10-22)7-12-3-2-4-14(8-12)25(30)31/h2-9,26-27H,1H3,(H,24,28)/b13-7+,23-11+
InChIKeyDUZQWUQDULCVAM-CQFFDAEHSA-N
MW434.36 g/mol
LogP2.56
Rot. Bonds5

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

(E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 155549969) has the molecular formula C21H14N4O7 and a molecular weight of 434.36 g/mol. Its IUPAC name is (E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(3-nitrophenyl)prop-2-enamide
PubChem CID155549969
Molecular FormulaC21H14N4O7
Molecular Weight434.36 g/mol
Exact Mass434.09
IUPAC Name(E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(3-nitrophenyl)prop-2-enamide
SMILESC/C(=N\NC(=O)/C(C#N)=C/c1cccc([N+](=O)[O-])c1)c1c(O)c2ccc(O)cc2oc1=O
InChIInChI=1S/C21H14N4O7/c1-11(18-19(27)16-6-5-15(26)9-17(16)32-21(18)29)23-24-20(28)13(10-22)7-12-3-2-4-14(8-12)25(30)31/h2-9,26-27H,1H3,(H,24,28)/b13-7+,23-11+
InChIKeyDUZQWUQDULCVAM-CQFFDAEHSA-N
XLogP2.56
TPSA179.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.36
LogP ≤ 52.56
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': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

N'-[(E)-(2-hydroxy-5-nitrophenyl)methylidene]-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetohydrazide
CID 135521465
7-hydroxy-4-methyl-8-[5-(3-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one
CID 136206321
(E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-[4-(dimethylamino)phenyl]prop-2-enamide
CID 155527125
(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-hydroxyphenyl)prop-2-enamide
CID 155552118
2-(7-hydroxy-2-oxochromen-4-yl)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide
CID 25149030
(E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-phenylprop-2-enamide
CID 155568074
N-[(E)-(7-hydroxy-2-oxochromen-8-yl)methylideneamino]-4-nitrobenzamide
CID 172449153
4-((4-methyl-2-oxo-2h-chromen-7-yl)oxy)-N'-(3-nitrobenzylidene) butanehydrazide
CID 134813009
N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 3847829
N'-[(1E)-1-(7-hydroxy-2-oxo-2H-chromen-3-yl)ethylidene]-4-nitrobenzohydrazide
CID 135549445

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-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(3-nitrophenyl)prop-2-enamide (CID 155549969) is (E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(3-nitrophenyl)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-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(3-nitrophenyl)prop-2-enamide is C/C(=N\NC(=O)/C(C#N)=C/c1cccc([N+](=O)[O-])c1)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-(3-nitrophenyl)prop-2-enamide?
The InChIKey is DUZQWUQDULCVAM-CQFFDAEHSA-N. The full InChI is InChI=1S/C21H14N4O7/c1-11(18-19(27)16-6-5-15(26)9-17(16)32-21(18)29)23-24-20(28)13(10-22)7-12-3-2-4-14(8-12)25(30)31/h2-9,26-27H,1H3,(H,24,28)/b13-7+,23-11+.
What are the key properties of (E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(3-nitrophenyl)prop-2-enamide?
(E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 434.36 g/mol, XLogP of 2.56, 5 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-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 155549969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).