(3-benzoyl-6,7-dichloro-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-methylbenzoate

C24H16Cl2N2O4 — CID 3606970

IUPAC(3-benzoyl-6,7-dichloro-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OCc2nc3cc(Cl)c(Cl)cc3[n+]([O-])c2C(=O)c2ccccc2)cc1
InChIInChI=1S/C24H16Cl2N2O4/c1-14-7-9-16(10-8-14)24(30)32-13-20-22(23(29)15-5-3-2-4-6-15)28(31)21-12-18(26)17(25)11-19(21)27-20/h2-12H,13H2,1H3
InChIKeyREHFCMKJGGTWGC-UHFFFAOYSA-N
MW467.31 g/mol
LogP5.07
Rot. Bonds5

About (3-benzoyl-6,7-dichloro-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-methylbenzoate

(3-benzoyl-6,7-dichloro-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-methylbenzoate (PubChem CID 3606970) has the molecular formula C24H16Cl2N2O4 and a molecular weight of 467.31 g/mol. Its IUPAC name is (3-benzoyl-6,7-dichloro-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-methylbenzoate.

Molecular Properties

Compound Name(3-benzoyl-6,7-dichloro-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-methylbenzoate
PubChem CID3606970
Molecular FormulaC24H16Cl2N2O4
Molecular Weight467.31 g/mol
Exact Mass466.05
IUPAC Name(3-benzoyl-6,7-dichloro-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OCc2nc3cc(Cl)c(Cl)cc3[n+]([O-])c2C(=O)c2ccccc2)cc1
InChIInChI=1S/C24H16Cl2N2O4/c1-14-7-9-16(10-8-14)24(30)32-13-20-22(23(29)15-5-3-2-4-6-15)28(31)21-12-18(26)17(25)11-19(21)27-20/h2-12H,13H2,1H3
InChIKeyREHFCMKJGGTWGC-UHFFFAOYSA-N
XLogP5.07
TPSA83.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.31
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (3-benzoyl-6,7-dichloro-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-methylbenzoate with MolForge

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Related Compounds

(3-benzoyl-6,7-dichloro-4-oxidoquinoxalin-4-ium-2-yl)methyl 2-methoxyacetate
CID 5096604
(3-benzoyl-6,7-dichloro-4-oxidoquinoxalin-4-ium-2-yl)methyl 2-phenoxyacetate
CID 3433019
(3-benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-tert-butylbenzoate
CID 2045293
ethyl 7-ethoxy-3-[(4-methylbenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate
CID 3796441
(3-benzoyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 2-methoxybenzoate
CID 4320169
methyl 6,7-dichloro-1-oxido-3-[(3,4,5-trimethoxybenzoyl)oxymethyl]quinoxalin-1-ium-2-carboxylate
CID 3334828
(3-benzoyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl propanoate
CID 3605758
(3-acetyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl benzoate
CID 2043744
(3-benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl butanoate
CID 3801874
methyl 3-[(4-tert-butylbenzoyl)oxymethyl]-7-methoxy-1-oxidoquinoxalin-1-ium-2-carboxylate
CID 4268640
(3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-ethoxybenzoate
CID 3781386
(3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 3,4-dimethoxybenzoate
CID 2016330

Frequently Asked Questions

What is the IUPAC name of (3-benzoyl-6,7-dichloro-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-methylbenzoate?
The IUPAC name of (3-benzoyl-6,7-dichloro-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-methylbenzoate (CID 3606970) is (3-benzoyl-6,7-dichloro-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-methylbenzoate.
What is the SMILES notation for (3-benzoyl-6,7-dichloro-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-methylbenzoate?
The canonical SMILES for (3-benzoyl-6,7-dichloro-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-methylbenzoate is Cc1ccc(C(=O)OCc2nc3cc(Cl)c(Cl)cc3[n+]([O-])c2C(=O)c2ccccc2)cc1.
What is the InChIKey of (3-benzoyl-6,7-dichloro-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-methylbenzoate?
The InChIKey is REHFCMKJGGTWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16Cl2N2O4/c1-14-7-9-16(10-8-14)24(30)32-13-20-22(23(29)15-5-3-2-4-6-15)28(31)21-12-18(26)17(25)11-19(21)27-20/h2-12H,13H2,1H3.
What are the key properties of (3-benzoyl-6,7-dichloro-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-methylbenzoate?
(3-benzoyl-6,7-dichloro-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-methylbenzoate has a molecular weight of 467.31 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzoyl-6,7-dichloro-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-methylbenzoate is sourced from PubChem (CID 3606970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).