N-[(E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(2,4-dichlorophenyl)-2-hydroxyethylidene]amino]pyridine-4-carboxamide

C22H14Cl3N5O3 — CID 135573341

IUPACN-[(E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(2,4-dichlorophenyl)-2-hydroxyethylidene]amino]pyridine-4-carboxamide
SMILESO=C(N/N=C(\c1nc2ccc(Cl)cc2[nH]c1=O)C(O)c1ccc(Cl)cc1Cl)c1ccncc1
InChIInChI=1S/C22H14Cl3N5O3/c23-12-1-3-14(15(25)9-12)20(31)18(29-30-21(32)11-5-7-26-8-6-11)19-22(33)28-17-10-13(24)2-4-16(17)27-19/h1-10,20,31H,(H,28,33)(H,30,32)/b29-18+
InChIKeyYBDXCIONGCJFGM-RDRPBHBLSA-N
MW502.75 g/mol
LogP4.15
Rot. Bonds5

About N-[(E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(2,4-dichlorophenyl)-2-hydroxyethylidene]amino]pyridine-4-carboxamide

N-[(E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(2,4-dichlorophenyl)-2-hydroxyethylidene]amino]pyridine-4-carboxamide (PubChem CID 135573341) has the molecular formula C22H14Cl3N5O3 and a molecular weight of 502.75 g/mol. Its IUPAC name is N-[(E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(2,4-dichlorophenyl)-2-hydroxyethylidene]amino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(2,4-dichlorophenyl)-2-hydroxyethylidene]amino]pyridine-4-carboxamide
PubChem CID135573341
Molecular FormulaC22H14Cl3N5O3
Molecular Weight502.75 g/mol
Exact Mass501.02
IUPAC NameN-[(E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(2,4-dichlorophenyl)-2-hydroxyethylidene]amino]pyridine-4-carboxamide
SMILESO=C(N/N=C(\c1nc2ccc(Cl)cc2[nH]c1=O)C(O)c1ccc(Cl)cc1Cl)c1ccncc1
InChIInChI=1S/C22H14Cl3N5O3/c23-12-1-3-14(15(25)9-12)20(31)18(29-30-21(32)11-5-7-26-8-6-11)19-22(33)28-17-10-13(24)2-4-16(17)27-19/h1-10,20,31H,(H,28,33)(H,30,32)/b29-18+
InChIKeyYBDXCIONGCJFGM-RDRPBHBLSA-N
XLogP4.15
TPSA120.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.75
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(E)-[(2S)-2-[4-[(1R,2Z)-2-(carbamoylhydrazinylidene)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-hydroxyethyl]phenyl]-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxyethylidene]amino]urea
CID 136774489
3-[(E)-N-anilino-C-[(R)-(2,4-dichlorophenyl)-hydroxymethyl]carbonimidoyl]-7-nitro-1H-quinoxalin-2-one
CID 136866789
7-chloro-3-[(E)-C-[(R)-[4-[(1S,2Z)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-hydroxy-2-(methylhydrazinylidene)ethyl]phenyl]-hydroxymethyl]-N-(methylamino)carbonimidoyl]-1H-quinoxalin-2-one
CID 136756969
N-[[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-phenylethylidene]amino]-2-cyanoacetamide
CID 5142505
methyl N-[(Z)-[2-(4-acetamidophenyl)-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxyethylidene]amino]carbamate
CID 136632871
N-[(E)-[(2S)-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(4-methoxyphenyl)ethylidene]amino]-2-cyanoacetamide
CID 137105798
N-[4-[(2Z)-2-(carbamothioylhydrazinylidene)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-hydroxyethyl]phenyl]acetamide
CID 136632912
N-[4-[(2E)-2-(carbamothioylhydrazinylidene)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-hydroxyethyl]phenyl]acetamide
CID 135615102
2-amino-1-[(E)-[(2S)-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(4-nitrophenyl)ethylidene]amino]guanidine
CID 136774500
N-[[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(2-hydroxyphenyl)ethylidene]amino]-4-methylbenzenesulfonamide
CID 3606838
[(E)-[2-(4-chlorophenyl)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)ethylidene]amino]urea
CID 135615111
3-[(E)-N-anilino-C-[(S)-hydroxy-(4-methoxyphenyl)methyl]carbonimidoyl]-7-chloro-1H-quinoxalin-2-one
CID 137105718

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(2,4-dichlorophenyl)-2-hydroxyethylidene]amino]pyridine-4-carboxamide?
The IUPAC name of N-[(E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(2,4-dichlorophenyl)-2-hydroxyethylidene]amino]pyridine-4-carboxamide (CID 135573341) is N-[(E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(2,4-dichlorophenyl)-2-hydroxyethylidene]amino]pyridine-4-carboxamide.
What is the SMILES notation for N-[(E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(2,4-dichlorophenyl)-2-hydroxyethylidene]amino]pyridine-4-carboxamide?
The canonical SMILES for N-[(E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(2,4-dichlorophenyl)-2-hydroxyethylidene]amino]pyridine-4-carboxamide is O=C(N/N=C(\c1nc2ccc(Cl)cc2[nH]c1=O)C(O)c1ccc(Cl)cc1Cl)c1ccncc1.
What is the InChIKey of N-[(E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(2,4-dichlorophenyl)-2-hydroxyethylidene]amino]pyridine-4-carboxamide?
The InChIKey is YBDXCIONGCJFGM-RDRPBHBLSA-N. The full InChI is InChI=1S/C22H14Cl3N5O3/c23-12-1-3-14(15(25)9-12)20(31)18(29-30-21(32)11-5-7-26-8-6-11)19-22(33)28-17-10-13(24)2-4-16(17)27-19/h1-10,20,31H,(H,28,33)(H,30,32)/b29-18+.
What are the key properties of N-[(E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(2,4-dichlorophenyl)-2-hydroxyethylidene]amino]pyridine-4-carboxamide?
N-[(E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(2,4-dichlorophenyl)-2-hydroxyethylidene]amino]pyridine-4-carboxamide has a molecular weight of 502.75 g/mol, XLogP of 4.15, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(2,4-dichlorophenyl)-2-hydroxyethylidene]amino]pyridine-4-carboxamide is sourced from PubChem (CID 135573341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).