3-[(E)-N-anilino-C-[(S)-hydroxy-(4-methoxyphenyl)methyl]carbonimidoyl]-7-chloro-1H-quinoxalin-2-one

C23H19ClN4O3 — CID 137105718

IUPAC3-[(E)-N-anilino-C-[(S)-hydroxy-(4-methoxyphenyl)methyl]carbonimidoyl]-7-chloro-1H-quinoxalin-2-one
SMILESCOc1ccc([C@H](O)/C(=N/Nc2ccccc2)c2nc3ccc(Cl)cc3[nH]c2=O)cc1
InChIInChI=1S/C23H19ClN4O3/c1-31-17-10-7-14(8-11-17)22(29)20(28-27-16-5-3-2-4-6-16)21-23(30)26-19-13-15(24)9-12-18(19)25-21/h2-13,22,27,29H,1H3,(H,26,30)/b28-20+/t22-/m0/s1
InChIKeyXOWXYUWBUHOAKZ-YZMYJVHESA-N
MW434.88 g/mol
LogP4.13
Rot. Bonds6

About 3-[(E)-N-anilino-C-[(S)-hydroxy-(4-methoxyphenyl)methyl]carbonimidoyl]-7-chloro-1H-quinoxalin-2-one

3-[(E)-N-anilino-C-[(S)-hydroxy-(4-methoxyphenyl)methyl]carbonimidoyl]-7-chloro-1H-quinoxalin-2-one (PubChem CID 137105718) has the molecular formula C23H19ClN4O3 and a molecular weight of 434.88 g/mol. Its IUPAC name is 3-[(E)-N-anilino-C-[(S)-hydroxy-(4-methoxyphenyl)methyl]carbonimidoyl]-7-chloro-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-[(E)-N-anilino-C-[(S)-hydroxy-(4-methoxyphenyl)methyl]carbonimidoyl]-7-chloro-1H-quinoxalin-2-one
PubChem CID137105718
Molecular FormulaC23H19ClN4O3
Molecular Weight434.88 g/mol
Exact Mass434.11
IUPAC Name3-[(E)-N-anilino-C-[(S)-hydroxy-(4-methoxyphenyl)methyl]carbonimidoyl]-7-chloro-1H-quinoxalin-2-one
SMILESCOc1ccc([C@H](O)/C(=N/Nc2ccccc2)c2nc3ccc(Cl)cc3[nH]c2=O)cc1
InChIInChI=1S/C23H19ClN4O3/c1-31-17-10-7-14(8-11-17)22(29)20(28-27-16-5-3-2-4-6-16)21-23(30)26-19-13-15(24)9-12-18(19)25-21/h2-13,22,27,29H,1H3,(H,26,30)/b28-20+/t22-/m0/s1
InChIKeyXOWXYUWBUHOAKZ-YZMYJVHESA-N
XLogP4.13
TPSA99.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.88
LogP ≤ 54.13
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

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
2-[(E)-[(2S)-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(4-methoxyphenyl)ethylidene]amino]guanidine
CID 137105709
N-[(E)-[(2S)-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-(4-methoxyphenyl)ethylidene]amino]-2-cyanoacetamide
CID 137105798
7-chloro-3-[(2R)-2-hydroxy-2-(4-methoxyphenyl)acetyl]-1H-quinoxalin-2-one
CID 92542658
methyl N-[(Z)-[2-(4-acetamidophenyl)-1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxyethylidene]amino]carbamate
CID 136632871
[(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
N-[[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-hydroxy-2-phenylethylidene]amino]-2-cyanoacetamide
CID 5142505
3-[(E)-N-anilino-C-[(R)-(2,4-dichlorophenyl)-hydroxymethyl]carbonimidoyl]-7-nitro-1H-quinoxalin-2-one
CID 136866789
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
N-[4-[(1R,2E)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(dimethylhydrazinylidene)-1-hydroxyethyl]phenyl]acetamide
CID 136774473
7-chloro-3-[(E)-N-hydroxy-C-[(R)-hydroxy-(4-nitrophenyl)methyl]carbonimidoyl]-1H-quinoxalin-2-one
CID 136916593

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-N-anilino-C-[(S)-hydroxy-(4-methoxyphenyl)methyl]carbonimidoyl]-7-chloro-1H-quinoxalin-2-one?
The IUPAC name of 3-[(E)-N-anilino-C-[(S)-hydroxy-(4-methoxyphenyl)methyl]carbonimidoyl]-7-chloro-1H-quinoxalin-2-one (CID 137105718) is 3-[(E)-N-anilino-C-[(S)-hydroxy-(4-methoxyphenyl)methyl]carbonimidoyl]-7-chloro-1H-quinoxalin-2-one.
What is the SMILES notation for 3-[(E)-N-anilino-C-[(S)-hydroxy-(4-methoxyphenyl)methyl]carbonimidoyl]-7-chloro-1H-quinoxalin-2-one?
The canonical SMILES for 3-[(E)-N-anilino-C-[(S)-hydroxy-(4-methoxyphenyl)methyl]carbonimidoyl]-7-chloro-1H-quinoxalin-2-one is COc1ccc([C@H](O)/C(=N/Nc2ccccc2)c2nc3ccc(Cl)cc3[nH]c2=O)cc1.
What is the InChIKey of 3-[(E)-N-anilino-C-[(S)-hydroxy-(4-methoxyphenyl)methyl]carbonimidoyl]-7-chloro-1H-quinoxalin-2-one?
The InChIKey is XOWXYUWBUHOAKZ-YZMYJVHESA-N. The full InChI is InChI=1S/C23H19ClN4O3/c1-31-17-10-7-14(8-11-17)22(29)20(28-27-16-5-3-2-4-6-16)21-23(30)26-19-13-15(24)9-12-18(19)25-21/h2-13,22,27,29H,1H3,(H,26,30)/b28-20+/t22-/m0/s1.
What are the key properties of 3-[(E)-N-anilino-C-[(S)-hydroxy-(4-methoxyphenyl)methyl]carbonimidoyl]-7-chloro-1H-quinoxalin-2-one?
3-[(E)-N-anilino-C-[(S)-hydroxy-(4-methoxyphenyl)methyl]carbonimidoyl]-7-chloro-1H-quinoxalin-2-one has a molecular weight of 434.88 g/mol, XLogP of 4.13, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-N-anilino-C-[(S)-hydroxy-(4-methoxyphenyl)methyl]carbonimidoyl]-7-chloro-1H-quinoxalin-2-one is sourced from PubChem (CID 137105718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).