(3-benzoyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 2-methoxybenzoate

C24H18N2O5 — CID 4320169

IUPAC(3-benzoyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)OCc1nc2ccccc2[n+]([O-])c1C(=O)c1ccccc1
InChIInChI=1S/C24H18N2O5/c1-30-21-14-8-5-11-17(21)24(28)31-15-19-22(23(27)16-9-3-2-4-10-16)26(29)20-13-7-6-12-18(20)25-19/h2-14H,15H2,1H3
InChIKeyLHRMXHXPHRHYDS-UHFFFAOYSA-N
MW414.42 g/mol
LogP3.46
Rot. Bonds6

About (3-benzoyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 2-methoxybenzoate

(3-benzoyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 2-methoxybenzoate (PubChem CID 4320169) has the molecular formula C24H18N2O5 and a molecular weight of 414.42 g/mol. Its IUPAC name is (3-benzoyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 2-methoxybenzoate.

Molecular Properties

Compound Name(3-benzoyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 2-methoxybenzoate
PubChem CID4320169
Molecular FormulaC24H18N2O5
Molecular Weight414.42 g/mol
Exact Mass414.12
IUPAC Name(3-benzoyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)OCc1nc2ccccc2[n+]([O-])c1C(=O)c1ccccc1
InChIInChI=1S/C24H18N2O5/c1-30-21-14-8-5-11-17(21)24(28)31-15-19-22(23(27)16-9-3-2-4-10-16)26(29)20-13-7-6-12-18(20)25-19/h2-14H,15H2,1H3
InChIKeyLHRMXHXPHRHYDS-UHFFFAOYSA-N
XLogP3.46
TPSA92.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 3,4-dimethoxybenzoate
CID 2016330
(3-benzoyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl propanoate
CID 3605758
(3-benzoyl-6,7-dichloro-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-methylbenzoate
CID 3606970
ethyl 3-[(2-methoxyacetyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate
CID 3792437
(3-benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-tert-butylbenzoate
CID 2045293
(3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-ethoxybenzoate
CID 3781386
(3-benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl butanoate
CID 3801874
(3-acetyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl benzoate
CID 2043744
(4-phenylphenyl)methyl 2-methoxybenzoate
CID 18290046
(3-benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl oxolane-2-carboxylate
CID 3723925
ethyl 3-methyl-1-oxidoquinoxalin-1-ium-2-carboxylate
CID 588623
2-oxoethyl 2-methoxybenzoate
CID 87871956

Frequently Asked Questions

What is the IUPAC name of (3-benzoyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 2-methoxybenzoate?
The IUPAC name of (3-benzoyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 2-methoxybenzoate (CID 4320169) is (3-benzoyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 2-methoxybenzoate.
What is the SMILES notation for (3-benzoyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 2-methoxybenzoate?
The canonical SMILES for (3-benzoyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 2-methoxybenzoate is COc1ccccc1C(=O)OCc1nc2ccccc2[n+]([O-])c1C(=O)c1ccccc1.
What is the InChIKey of (3-benzoyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 2-methoxybenzoate?
The InChIKey is LHRMXHXPHRHYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O5/c1-30-21-14-8-5-11-17(21)24(28)31-15-19-22(23(27)16-9-3-2-4-10-16)26(29)20-13-7-6-12-18(20)25-19/h2-14H,15H2,1H3.
What are the key properties of (3-benzoyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 2-methoxybenzoate?
(3-benzoyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 2-methoxybenzoate has a molecular weight of 414.42 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzoyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 2-methoxybenzoate is sourced from PubChem (CID 4320169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).