4-[(E)-4-hydroxy-3-oxobut-1-enyl]-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide

C21H16N2O5 — CID 172931261

IUPAC4-[(E)-4-hydroxy-3-oxobut-1-enyl]-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide
SMILESO=C(/C=C/c1ccc(C(=O)N/N=C/c2coc3ccccc3c2=O)cc1)CO
InChIInChI=1S/C21H16N2O5/c24-12-17(25)10-7-14-5-8-15(9-6-14)21(27)23-22-11-16-13-28-19-4-2-1-3-18(19)20(16)26/h1-11,13,24H,12H2,(H,23,27)/b10-7+,22-11+
InChIKeyYRJUMDQQBZQBJK-PGTOKJAFSA-N
MW376.37 g/mol
LogP2.13
Rot. Bonds6

About 4-[(E)-4-hydroxy-3-oxobut-1-enyl]-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide

4-[(E)-4-hydroxy-3-oxobut-1-enyl]-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide (PubChem CID 172931261) has the molecular formula C21H16N2O5 and a molecular weight of 376.37 g/mol. Its IUPAC name is 4-[(E)-4-hydroxy-3-oxobut-1-enyl]-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-[(E)-4-hydroxy-3-oxobut-1-enyl]-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide
PubChem CID172931261
Molecular FormulaC21H16N2O5
Molecular Weight376.37 g/mol
Exact Mass376.11
IUPAC Name4-[(E)-4-hydroxy-3-oxobut-1-enyl]-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide
SMILESO=C(/C=C/c1ccc(C(=O)N/N=C/c2coc3ccccc3c2=O)cc1)CO
InChIInChI=1S/C21H16N2O5/c24-12-17(25)10-7-14-5-8-15(9-6-14)21(27)23-22-11-16-13-28-19-4-2-1-3-18(19)20(16)26/h1-11,13,24H,12H2,(H,23,27)/b10-7+,22-11+
InChIKeyYRJUMDQQBZQBJK-PGTOKJAFSA-N
XLogP2.13
TPSA108.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-(4-oxochromen-3-yl)methylideneamino]urea
CID 5395362
4-[(4-methylphenyl)methoxy]-N-[(4-oxochromen-3-yl)methylideneamino]benzamide
CID 91944841
2-bromo-N-[(4-oxochromen-3-yl)methylideneamino]benzamide
CID 999899
3-nitro-N-[(4-oxochromen-3-yl)methylideneamino]benzamide
CID 1085155
N-[(E)-(4-oxochromen-3-yl)methylideneamino]pyridine-2-carboxamide
CID 177472748
N-[(4-oxochromen-3-yl)methylideneamino]isoquinoline-1-carboxamide
CID 175293319
N-[(Z)-(4-oxochromen-3-yl)methylideneamino]-3-propoxybenzamide
CID 26871479
2-[(4-chlorophenyl)methoxy]-N-[(4-oxochromen-3-yl)methylideneamino]benzamide
CID 91944962
2-[[4-[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]benzoyl]amino]acetic acid
CID 108794172
5-ethoxy-N-[(4-oxochromen-3-yl)methylideneamino]-1,3-oxazole-2-carboxamide
CID 3269329
N-(2-methoxyphenyl)-N'-[(4-oxochromen-3-yl)methylideneamino]oxamide
CID 4563866
tert-butyl N-[6-oxo-6-[(2E)-2-[(4-oxochromen-3-yl)methylidene]hydrazinyl]hexyl]carbamate
CID 6890797

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-4-hydroxy-3-oxobut-1-enyl]-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide?
The IUPAC name of 4-[(E)-4-hydroxy-3-oxobut-1-enyl]-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide (CID 172931261) is 4-[(E)-4-hydroxy-3-oxobut-1-enyl]-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide.
What is the SMILES notation for 4-[(E)-4-hydroxy-3-oxobut-1-enyl]-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide?
The canonical SMILES for 4-[(E)-4-hydroxy-3-oxobut-1-enyl]-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide is O=C(/C=C/c1ccc(C(=O)N/N=C/c2coc3ccccc3c2=O)cc1)CO.
What is the InChIKey of 4-[(E)-4-hydroxy-3-oxobut-1-enyl]-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide?
The InChIKey is YRJUMDQQBZQBJK-PGTOKJAFSA-N. The full InChI is InChI=1S/C21H16N2O5/c24-12-17(25)10-7-14-5-8-15(9-6-14)21(27)23-22-11-16-13-28-19-4-2-1-3-18(19)20(16)26/h1-11,13,24H,12H2,(H,23,27)/b10-7+,22-11+.
What are the key properties of 4-[(E)-4-hydroxy-3-oxobut-1-enyl]-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide?
4-[(E)-4-hydroxy-3-oxobut-1-enyl]-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide has a molecular weight of 376.37 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-4-hydroxy-3-oxobut-1-enyl]-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide is sourced from PubChem (CID 172931261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).