[6-[2-methoxy-4-(methoxymethoxy)phenyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 4-methylbenzoate

C29H32N2O6 — CID 58337201

IUPAC[6-[2-methoxy-4-(methoxymethoxy)phenyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 4-methylbenzoate
SMILESCOCOc1ccc(-c2ccc3c(c2COC(=O)c2ccc(C)cc2)N(C)C(=O)C(C)(C)N3)c(OC)c1
InChIInChI=1S/C29H32N2O6/c1-18-7-9-19(10-8-18)27(32)36-16-23-21(22-12-11-20(37-17-34-5)15-25(22)35-6)13-14-24-26(23)31(4)28(33)29(2,3)30-24/h7-15,30H,16-17H2,1-6H3
InChIKeyGVNRQNFFJXNZEE-UHFFFAOYSA-N
MW504.58 g/mol
LogP5.18
Rot. Bonds8

About [6-[2-methoxy-4-(methoxymethoxy)phenyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 4-methylbenzoate

[6-[2-methoxy-4-(methoxymethoxy)phenyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 4-methylbenzoate (PubChem CID 58337201) has the molecular formula C29H32N2O6 and a molecular weight of 504.58 g/mol. Its IUPAC name is [6-[2-methoxy-4-(methoxymethoxy)phenyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 4-methylbenzoate.

Molecular Properties

Compound Name[6-[2-methoxy-4-(methoxymethoxy)phenyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 4-methylbenzoate
PubChem CID58337201
Molecular FormulaC29H32N2O6
Molecular Weight504.58 g/mol
Exact Mass504.23
IUPAC Name[6-[2-methoxy-4-(methoxymethoxy)phenyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 4-methylbenzoate
SMILESCOCOc1ccc(-c2ccc3c(c2COC(=O)c2ccc(C)cc2)N(C)C(=O)C(C)(C)N3)c(OC)c1
InChIInChI=1S/C29H32N2O6/c1-18-7-9-19(10-8-18)27(32)36-16-23-21(22-12-11-20(37-17-34-5)15-25(22)35-6)13-14-24-26(23)31(4)28(33)29(2,3)30-24/h7-15,30H,16-17H2,1-6H3
InChIKeyGVNRQNFFJXNZEE-UHFFFAOYSA-N
XLogP5.18
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.58
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[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
[6-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]oxy-2-methoxyphenyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl] 4-methylbenzoate
CID 25221038
[6-[4-(cycloheptanecarbonyloxy)-2-methoxyphenyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-methylthiophene-2-carboxylate
CID 143777201
[6-[2-methoxy-4-(methoxymethoxy)phenyl]-2,2-dimethyl-3-oxo-1,4-dihydroquinolin-5-yl]methyl 5-methylthiophene-2-carboxylate
CID 58337215
7-[4-(3,3-dimethyl-2-oxobutoxy)-2-methoxyphenyl]-8-[(5-fluoro-2-methylphenoxy)methyl]-1,3,3-trimethyl-4H-quinoxalin-2-one
CID 126639066
[6-(2-methoxy-4-methylsulfonyloxyphenyl)-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-methyl-2,3-dihydrothiophene-2-carboxylate
CID 89098562
[3-methoxy-4-[5-[(2-methoxyanilino)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]phenyl] 6-methylpyridine-3-carboxylate
CID 25225957
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
(3S)-4-[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenoxy]-3-hydroxybutanenitrile
CID 126639132
[6-[2-methoxy-4-(propan-2-ylcarbamoyloxy)phenyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 5-methyl-2,3-dihydrothiophene-2-carboxylate
CID 89136133
7-(4-fluoro-2-methoxyphenyl)-1,3,3-trimethyl-8-(4-methylpenta-1,3-dien-3-yloxymethyl)-4H-quinoxalin-2-one;molecular hydrogen
CID 143539625
7-(5-fluoro-2-methoxyphenyl)-1,3,3-trimethyl-8-[[(3E)-penta-1,3-dien-3-yl]oxymethyl]-4H-quinoxalin-2-one
CID 143539590

Frequently Asked Questions

What is the IUPAC name of [6-[2-methoxy-4-(methoxymethoxy)phenyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 4-methylbenzoate?
The IUPAC name of [6-[2-methoxy-4-(methoxymethoxy)phenyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 4-methylbenzoate (CID 58337201) is [6-[2-methoxy-4-(methoxymethoxy)phenyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 4-methylbenzoate.
What is the SMILES notation for [6-[2-methoxy-4-(methoxymethoxy)phenyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 4-methylbenzoate?
The canonical SMILES for [6-[2-methoxy-4-(methoxymethoxy)phenyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 4-methylbenzoate is COCOc1ccc(-c2ccc3c(c2COC(=O)c2ccc(C)cc2)N(C)C(=O)C(C)(C)N3)c(OC)c1.
What is the InChIKey of [6-[2-methoxy-4-(methoxymethoxy)phenyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 4-methylbenzoate?
The InChIKey is GVNRQNFFJXNZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O6/c1-18-7-9-19(10-8-18)27(32)36-16-23-21(22-12-11-20(37-17-34-5)15-25(22)35-6)13-14-24-26(23)31(4)28(33)29(2,3)30-24/h7-15,30H,16-17H2,1-6H3.
What are the key properties of [6-[2-methoxy-4-(methoxymethoxy)phenyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 4-methylbenzoate?
[6-[2-methoxy-4-(methoxymethoxy)phenyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 4-methylbenzoate has a molecular weight of 504.58 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-methoxy-4-(methoxymethoxy)phenyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-5-yl]methyl 4-methylbenzoate is sourced from PubChem (CID 58337201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).