methyl 6-(4-benzoyloxy-2-methoxyphenyl)-2,2-dimethyl-3-oxo-1,4-dihydroquinoxaline-5-carboxylate;molecular hydrogen

C26H28N2O6 — CID 143539615

IUPACmethyl 6-(4-benzoyloxy-2-methoxyphenyl)-2,2-dimethyl-3-oxo-1,4-dihydroquinoxaline-5-carboxylate;molecular hydrogen
SMILESCOC(=O)c1c(-c2ccc(OC(=O)c3ccccc3)cc2OC)ccc2c1NC(=O)C(C)(C)N2.[H][H].[H][H]
InChIInChI=1S/C26H24N2O6.2H2/c1-26(2)25(31)27-22-19(28-26)13-12-18(21(22)24(30)33-4)17-11-10-16(14-20(17)32-3)34-23(29)15-8-6-5-7-9-15;;/h5-14,28H,1-4H3,(H,27,31);2*1H
InChIKeyWJTWEYURRIWYNR-UHFFFAOYSA-N
MW464.52 g/mol
LogP5.00
Rot. Bonds5

About methyl 6-(4-benzoyloxy-2-methoxyphenyl)-2,2-dimethyl-3-oxo-1,4-dihydroquinoxaline-5-carboxylate;molecular hydrogen

methyl 6-(4-benzoyloxy-2-methoxyphenyl)-2,2-dimethyl-3-oxo-1,4-dihydroquinoxaline-5-carboxylate;molecular hydrogen (PubChem CID 143539615) has the molecular formula C26H28N2O6 and a molecular weight of 464.52 g/mol. Its IUPAC name is methyl 6-(4-benzoyloxy-2-methoxyphenyl)-2,2-dimethyl-3-oxo-1,4-dihydroquinoxaline-5-carboxylate;molecular hydrogen.

Molecular Properties

Compound Namemethyl 6-(4-benzoyloxy-2-methoxyphenyl)-2,2-dimethyl-3-oxo-1,4-dihydroquinoxaline-5-carboxylate;molecular hydrogen
PubChem CID143539615
Molecular FormulaC26H28N2O6
Molecular Weight464.52 g/mol
Exact Mass464.19
IUPAC Namemethyl 6-(4-benzoyloxy-2-methoxyphenyl)-2,2-dimethyl-3-oxo-1,4-dihydroquinoxaline-5-carboxylate;molecular hydrogen
SMILESCOC(=O)c1c(-c2ccc(OC(=O)c3ccccc3)cc2OC)ccc2c1NC(=O)C(C)(C)N2.[H][H].[H][H]
InChIInChI=1S/C26H24N2O6.2H2/c1-26(2)25(31)27-22-19(28-26)13-12-18(21(22)24(30)33-4)17-11-10-16(14-20(17)32-3)34-23(29)15-8-6-5-7-9-15;;/h5-14,28H,1-4H3,(H,27,31);2*1H
InChIKeyWJTWEYURRIWYNR-UHFFFAOYSA-N
XLogP5.00
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.52
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze methyl 6-(4-benzoyloxy-2-methoxyphenyl)-2,2-dimethyl-3-oxo-1,4-dihydroquinoxaline-5-carboxylate;molecular hydrogen with MolForge

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Launch Full Analysis

Related Compounds

[4-[5-(hydroxymethyl)-2,2-dimethyl-3-oxo-1,4-dihydroquinoxalin-6-yl]-3-methoxyphenyl] 2-methylbenzoate
CID 68926691
[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2-dimethyl-3-oxo-1,4-dihydroquinoxalin-6-yl]-3-methoxyphenyl] pyridine-3-carboxylate;molecular hydrogen
CID 143777202
[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2-dimethyl-3-oxo-1,4-dihydroquinoxalin-6-yl]-3-methoxyphenyl] pyridine-2-carboxylate
CID 143777364
[3-methoxy-4-[5-[(2-methoxyanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenyl] 4-fluorobenzoate
CID 44513173
[3-methoxy-4-[5-[(2-methoxyanilino)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]phenyl] 6-methylpyridine-3-carboxylate
CID 25225957
methyl 2-(2,4-dimethoxyphenyl)benzoate
CID 14078327
(3-amino-4-methoxyphenyl) benzoate
CID 59041635
[3-methoxy-4-[2,2,4-trimethyl-5-[(4-methylbenzoyl)oxymethyl]-3-oxo-1H-quinoxalin-6-yl]phenyl] 3-[hydroxy(methoxy)methyl]benzoate
CID 143777216
2-O-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 25225954
[4-[2-[(2Z,4E,6Z)-5-fluoroocta-2,4,6-trien-3-yl]-10,10-dimethyl-11-oxo-1,2,9-triazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-5-yl]-3-methoxyphenyl] 4-methoxybenzoate
CID 143777253
(3,4-dimethoxy-5-methylphenyl) benzoate
CID 71511932
[6-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]oxy-2-methoxyphenyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl] 4-methylbenzoate
CID 25221038

Frequently Asked Questions

What is the IUPAC name of methyl 6-(4-benzoyloxy-2-methoxyphenyl)-2,2-dimethyl-3-oxo-1,4-dihydroquinoxaline-5-carboxylate;molecular hydrogen?
The IUPAC name of methyl 6-(4-benzoyloxy-2-methoxyphenyl)-2,2-dimethyl-3-oxo-1,4-dihydroquinoxaline-5-carboxylate;molecular hydrogen (CID 143539615) is methyl 6-(4-benzoyloxy-2-methoxyphenyl)-2,2-dimethyl-3-oxo-1,4-dihydroquinoxaline-5-carboxylate;molecular hydrogen.
What is the SMILES notation for methyl 6-(4-benzoyloxy-2-methoxyphenyl)-2,2-dimethyl-3-oxo-1,4-dihydroquinoxaline-5-carboxylate;molecular hydrogen?
The canonical SMILES for methyl 6-(4-benzoyloxy-2-methoxyphenyl)-2,2-dimethyl-3-oxo-1,4-dihydroquinoxaline-5-carboxylate;molecular hydrogen is COC(=O)c1c(-c2ccc(OC(=O)c3ccccc3)cc2OC)ccc2c1NC(=O)C(C)(C)N2.[H][H].[H][H].
What is the InChIKey of methyl 6-(4-benzoyloxy-2-methoxyphenyl)-2,2-dimethyl-3-oxo-1,4-dihydroquinoxaline-5-carboxylate;molecular hydrogen?
The InChIKey is WJTWEYURRIWYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O6.2H2/c1-26(2)25(31)27-22-19(28-26)13-12-18(21(22)24(30)33-4)17-11-10-16(14-20(17)32-3)34-23(29)15-8-6-5-7-9-15;;/h5-14,28H,1-4H3,(H,27,31);2*1H.
What are the key properties of methyl 6-(4-benzoyloxy-2-methoxyphenyl)-2,2-dimethyl-3-oxo-1,4-dihydroquinoxaline-5-carboxylate;molecular hydrogen?
methyl 6-(4-benzoyloxy-2-methoxyphenyl)-2,2-dimethyl-3-oxo-1,4-dihydroquinoxaline-5-carboxylate;molecular hydrogen has a molecular weight of 464.52 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(4-benzoyloxy-2-methoxyphenyl)-2,2-dimethyl-3-oxo-1,4-dihydroquinoxaline-5-carboxylate;molecular hydrogen is sourced from PubChem (CID 143539615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).