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

C21H14N4O7 — CID 155541471

IUPAC(E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(2-nitrophenyl)prop-2-enamide
SMILESC/C(=N\NC(=O)/C(C#N)=C/c1ccccc1[N+](=O)[O-])c1c(O)c2ccc(O)cc2oc1=O
InChIInChI=1S/C21H14N4O7/c1-11(18-19(27)15-7-6-14(26)9-17(15)32-21(18)29)23-24-20(28)13(10-22)8-12-4-2-3-5-16(12)25(30)31/h2-9,26-27H,1H3,(H,24,28)/b13-8+,23-11+
InChIKeyTWIMVSZUQVQHGL-HDMAUQOBSA-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-(2-nitrophenyl)prop-2-enamide

(E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(2-nitrophenyl)prop-2-enamide (PubChem CID 155541471) 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-(2-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(2-nitrophenyl)prop-2-enamide
PubChem CID155541471
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-(2-nitrophenyl)prop-2-enamide
SMILESC/C(=N\NC(=O)/C(C#N)=C/c1ccccc1[N+](=O)[O-])c1c(O)c2ccc(O)cc2oc1=O
InChIInChI=1S/C21H14N4O7/c1-11(18-19(27)15-7-6-14(26)9-17(15)32-21(18)29)23-24-20(28)13(10-22)8-12-4-2-3-5-16(12)25(30)31/h2-9,26-27H,1H3,(H,24,28)/b13-8+,23-11+
InChIKeyTWIMVSZUQVQHGL-HDMAUQOBSA-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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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(2-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(2-nitrophenyl)prop-2-enamide (CID 155541471) is (E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(2-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-(2-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(2-nitrophenyl)prop-2-enamide is C/C(=N\NC(=O)/C(C#N)=C/c1ccccc1[N+](=O)[O-])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-(2-nitrophenyl)prop-2-enamide?
The InChIKey is TWIMVSZUQVQHGL-HDMAUQOBSA-N. The full InChI is InChI=1S/C21H14N4O7/c1-11(18-19(27)15-7-6-14(26)9-17(15)32-21(18)29)23-24-20(28)13(10-22)8-12-4-2-3-5-16(12)25(30)31/h2-9,26-27H,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-(2-nitrophenyl)prop-2-enamide?
(E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(2-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-(2-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 155541471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).