[4-[(Z)-[3-(3-oxo-4H-quinoxalin-2-yl)propanoylhydrazinylidene]methyl]phenyl] acetate

C20H18N4O4 — CID 110509725

IUPAC[4-[(Z)-[3-(3-oxo-4H-quinoxalin-2-yl)propanoylhydrazinylidene]methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=N\NC(=O)CCc2nc3ccccc3[nH]c2=O)cc1
InChIInChI=1S/C20H18N4O4/c1-13(25)28-15-8-6-14(7-9-15)12-21-24-19(26)11-10-18-20(27)23-17-5-3-2-4-16(17)22-18/h2-9,12H,10-11H2,1H3,(H,23,27)(H,24,26)/b21-12-
InChIKeyLEUURLUVCVDCGW-MTJSOVHGSA-N
MW378.39 g/mol
LogP1.93
Rot. Bonds6

About [4-[(Z)-[3-(3-oxo-4H-quinoxalin-2-yl)propanoylhydrazinylidene]methyl]phenyl] acetate

[4-[(Z)-[3-(3-oxo-4H-quinoxalin-2-yl)propanoylhydrazinylidene]methyl]phenyl] acetate (PubChem CID 110509725) has the molecular formula C20H18N4O4 and a molecular weight of 378.39 g/mol. Its IUPAC name is [4-[(Z)-[3-(3-oxo-4H-quinoxalin-2-yl)propanoylhydrazinylidene]methyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(Z)-[3-(3-oxo-4H-quinoxalin-2-yl)propanoylhydrazinylidene]methyl]phenyl] acetate
PubChem CID110509725
Molecular FormulaC20H18N4O4
Molecular Weight378.39 g/mol
Exact Mass378.13
IUPAC Name[4-[(Z)-[3-(3-oxo-4H-quinoxalin-2-yl)propanoylhydrazinylidene]methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=N\NC(=O)CCc2nc3ccccc3[nH]c2=O)cc1
InChIInChI=1S/C20H18N4O4/c1-13(25)28-15-8-6-14(7-9-15)12-21-24-19(26)11-10-18-20(27)23-17-5-3-2-4-16(17)22-18/h2-9,12H,10-11H2,1H3,(H,23,27)(H,24,26)/b21-12-
InChIKeyLEUURLUVCVDCGW-MTJSOVHGSA-N
XLogP1.93
TPSA113.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 51.93
H-Bond Donors ≤ 52
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-benzylideneamino]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 6877145
[4-[(E)-[3-(3-oxo-4H-quinoxalin-2-yl)propanoylhydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 110341147
3-(3-oxo-4H-quinoxalin-2-yl)-N-[(E)-[4-(2-phenylethoxy)phenyl]methylideneamino]propanamide
CID 110338874
N-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 110338723
N-[(Z)-(3-methoxyphenyl)methylideneamino]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 112538064
N-[(E)-(3,4-diethoxyphenyl)methylideneamino]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 110338901
3-(3-oxo-4H-quinoxalin-2-yl)-N-[(E)-(3-propan-2-yloxyphenyl)methylideneamino]propanamide
CID 110340847
N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 110339461
N-[[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 110338045
N-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 136786973
N-[(Z)-(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 112538029
N-[(Z)-furan-2-ylmethylideneamino]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 112538062

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[3-(3-oxo-4H-quinoxalin-2-yl)propanoylhydrazinylidene]methyl]phenyl] acetate?
The IUPAC name of [4-[(Z)-[3-(3-oxo-4H-quinoxalin-2-yl)propanoylhydrazinylidene]methyl]phenyl] acetate (CID 110509725) is [4-[(Z)-[3-(3-oxo-4H-quinoxalin-2-yl)propanoylhydrazinylidene]methyl]phenyl] acetate.
What is the SMILES notation for [4-[(Z)-[3-(3-oxo-4H-quinoxalin-2-yl)propanoylhydrazinylidene]methyl]phenyl] acetate?
The canonical SMILES for [4-[(Z)-[3-(3-oxo-4H-quinoxalin-2-yl)propanoylhydrazinylidene]methyl]phenyl] acetate is CC(=O)Oc1ccc(/C=N\NC(=O)CCc2nc3ccccc3[nH]c2=O)cc1.
What is the InChIKey of [4-[(Z)-[3-(3-oxo-4H-quinoxalin-2-yl)propanoylhydrazinylidene]methyl]phenyl] acetate?
The InChIKey is LEUURLUVCVDCGW-MTJSOVHGSA-N. The full InChI is InChI=1S/C20H18N4O4/c1-13(25)28-15-8-6-14(7-9-15)12-21-24-19(26)11-10-18-20(27)23-17-5-3-2-4-16(17)22-18/h2-9,12H,10-11H2,1H3,(H,23,27)(H,24,26)/b21-12-.
What are the key properties of [4-[(Z)-[3-(3-oxo-4H-quinoxalin-2-yl)propanoylhydrazinylidene]methyl]phenyl] acetate?
[4-[(Z)-[3-(3-oxo-4H-quinoxalin-2-yl)propanoylhydrazinylidene]methyl]phenyl] acetate has a molecular weight of 378.39 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[3-(3-oxo-4H-quinoxalin-2-yl)propanoylhydrazinylidene]methyl]phenyl] acetate is sourced from PubChem (CID 110509725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).