dimethyl 5-(2,3-dimethylquinoxaline-6-carbonyl)oxybenzene-1,3-dicarboxylate

C21H18N2O6 — CID 9456451

IUPACdimethyl 5-(2,3-dimethylquinoxaline-6-carbonyl)oxybenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(OC(=O)c2ccc3nc(C)c(C)nc3c2)cc(C(=O)OC)c1
InChIInChI=1S/C21H18N2O6/c1-11-12(2)23-18-10-13(5-6-17(18)22-11)21(26)29-16-8-14(19(24)27-3)7-15(9-16)20(25)28-4/h5-10H,1-4H3
InChIKeyGQKRQILRXHLWKV-UHFFFAOYSA-N
MW394.38 g/mol
LogP3.04
Rot. Bonds4

About dimethyl 5-(2,3-dimethylquinoxaline-6-carbonyl)oxybenzene-1,3-dicarboxylate

dimethyl 5-(2,3-dimethylquinoxaline-6-carbonyl)oxybenzene-1,3-dicarboxylate (PubChem CID 9456451) has the molecular formula C21H18N2O6 and a molecular weight of 394.38 g/mol. Its IUPAC name is dimethyl 5-(2,3-dimethylquinoxaline-6-carbonyl)oxybenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-(2,3-dimethylquinoxaline-6-carbonyl)oxybenzene-1,3-dicarboxylate
PubChem CID9456451
Molecular FormulaC21H18N2O6
Molecular Weight394.38 g/mol
Exact Mass394.12
IUPAC Namedimethyl 5-(2,3-dimethylquinoxaline-6-carbonyl)oxybenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(OC(=O)c2ccc3nc(C)c(C)nc3c2)cc(C(=O)OC)c1
InChIInChI=1S/C21H18N2O6/c1-11-12(2)23-18-10-13(5-6-17(18)22-11)21(26)29-16-8-14(19(24)27-3)7-15(9-16)20(25)28-4/h5-10H,1-4H3
InChIKeyGQKRQILRXHLWKV-UHFFFAOYSA-N
XLogP3.04
TPSA104.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl phenazine-2-carboxylate
CID 617185
(2,6-dimethylphenyl) 2,3-dimethylquinoxaline-6-carboxylate
CID 9192017
dimethyl 5-(4-fluorobenzoyl)oxybenzene-1,3-dicarboxylate
CID 8001456
methyl 7-chlorophenazine-2-carboxylate
CID 154715967
(3-methoxycarbonylphenyl) naphthalene-2-carboxylate
CID 7924245
5-O-methyl 1-O,3-O-diphenyl benzene-1,3,5-tricarboxylate
CID 71365622
methyl 3-(4-tert-butylbenzoyl)oxybenzoate
CID 4981580
methyl 2,3-bis(2-acetyloxyphenyl)quinoxaline-6-carboxylate
CID 135017130
dimethyl 5-[2-(2,4-dimethylquinolin-3-yl)acetyl]oxybenzene-1,3-dicarboxylate
CID 37242161
methyl 2-chloroquinoxaline-6-carboxylate
CID 131395472
(3-methoxycarbonylphenyl) 3-bromo-4-methylbenzoate
CID 4981579
methyl 8-methoxyphenanthridine-3-carboxylate
CID 167513566

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-(2,3-dimethylquinoxaline-6-carbonyl)oxybenzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-(2,3-dimethylquinoxaline-6-carbonyl)oxybenzene-1,3-dicarboxylate (CID 9456451) is dimethyl 5-(2,3-dimethylquinoxaline-6-carbonyl)oxybenzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-(2,3-dimethylquinoxaline-6-carbonyl)oxybenzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-(2,3-dimethylquinoxaline-6-carbonyl)oxybenzene-1,3-dicarboxylate is COC(=O)c1cc(OC(=O)c2ccc3nc(C)c(C)nc3c2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-(2,3-dimethylquinoxaline-6-carbonyl)oxybenzene-1,3-dicarboxylate?
The InChIKey is GQKRQILRXHLWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O6/c1-11-12(2)23-18-10-13(5-6-17(18)22-11)21(26)29-16-8-14(19(24)27-3)7-15(9-16)20(25)28-4/h5-10H,1-4H3.
What are the key properties of dimethyl 5-(2,3-dimethylquinoxaline-6-carbonyl)oxybenzene-1,3-dicarboxylate?
dimethyl 5-(2,3-dimethylquinoxaline-6-carbonyl)oxybenzene-1,3-dicarboxylate has a molecular weight of 394.38 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-(2,3-dimethylquinoxaline-6-carbonyl)oxybenzene-1,3-dicarboxylate is sourced from PubChem (CID 9456451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).