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

C24H16Cl2N2O5 — CID 3433019

IUPAC(3-benzoyl-6,7-dichloro-4-oxidoquinoxalin-4-ium-2-yl)methyl 2-phenoxyacetate
SMILESO=C(COc1ccccc1)OCc1nc2cc(Cl)c(Cl)cc2[n+]([O-])c1C(=O)c1ccccc1
InChIInChI=1S/C24H16Cl2N2O5/c25-17-11-19-21(12-18(17)26)28(31)23(24(30)15-7-3-1-4-8-15)20(27-19)13-33-22(29)14-32-16-9-5-2-6-10-16/h1-12H,13-14H2
InChIKeyLTGHRMIKDAMEKF-UHFFFAOYSA-N
MW483.31 g/mol
LogP4.53
Rot. Bonds7

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

(3-benzoyl-6,7-dichloro-4-oxidoquinoxalin-4-ium-2-yl)methyl 2-phenoxyacetate (PubChem CID 3433019) has the molecular formula C24H16Cl2N2O5 and a molecular weight of 483.31 g/mol. Its IUPAC name is (3-benzoyl-6,7-dichloro-4-oxidoquinoxalin-4-ium-2-yl)methyl 2-phenoxyacetate.

Molecular Properties

Compound Name(3-benzoyl-6,7-dichloro-4-oxidoquinoxalin-4-ium-2-yl)methyl 2-phenoxyacetate
PubChem CID3433019
Molecular FormulaC24H16Cl2N2O5
Molecular Weight483.31 g/mol
Exact Mass482.04
IUPAC Name(3-benzoyl-6,7-dichloro-4-oxidoquinoxalin-4-ium-2-yl)methyl 2-phenoxyacetate
SMILESO=C(COc1ccccc1)OCc1nc2cc(Cl)c(Cl)cc2[n+]([O-])c1C(=O)c1ccccc1
InChIInChI=1S/C24H16Cl2N2O5/c25-17-11-19-21(12-18(17)26)28(31)23(24(30)15-7-3-1-4-8-15)20(27-19)13-33-22(29)14-32-16-9-5-2-6-10-16/h1-12H,13-14H2
InChIKeyLTGHRMIKDAMEKF-UHFFFAOYSA-N
XLogP4.53
TPSA92.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.31
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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 4-methylbenzoate
CID 3606970
(3-benzoyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl propanoate
CID 3605758
(3-benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl butanoate
CID 3801874
(3-benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-tert-butylbenzoate
CID 2045293
(3-benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl oxolane-2-carboxylate
CID 3723925
(3-acetyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl benzoate
CID 2043744
benzyl 2-(4-benzoylphenoxy)acetate
CID 7839644
[4-[(2-phenoxyacetyl)oxymethyl]phenyl]methyl 2-phenoxyacetate
CID 2362107
phenanthridin-6-ylmethyl 2-(4-formylphenoxy)acetate
CID 8834290
(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-phenoxyacetate
CID 9416576
(3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 3-methylbutanoate
CID 3303428

Frequently Asked Questions

What is the IUPAC name of (3-benzoyl-6,7-dichloro-4-oxidoquinoxalin-4-ium-2-yl)methyl 2-phenoxyacetate?
The IUPAC name of (3-benzoyl-6,7-dichloro-4-oxidoquinoxalin-4-ium-2-yl)methyl 2-phenoxyacetate (CID 3433019) is (3-benzoyl-6,7-dichloro-4-oxidoquinoxalin-4-ium-2-yl)methyl 2-phenoxyacetate.
What is the SMILES notation for (3-benzoyl-6,7-dichloro-4-oxidoquinoxalin-4-ium-2-yl)methyl 2-phenoxyacetate?
The canonical SMILES for (3-benzoyl-6,7-dichloro-4-oxidoquinoxalin-4-ium-2-yl)methyl 2-phenoxyacetate is O=C(COc1ccccc1)OCc1nc2cc(Cl)c(Cl)cc2[n+]([O-])c1C(=O)c1ccccc1.
What is the InChIKey of (3-benzoyl-6,7-dichloro-4-oxidoquinoxalin-4-ium-2-yl)methyl 2-phenoxyacetate?
The InChIKey is LTGHRMIKDAMEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16Cl2N2O5/c25-17-11-19-21(12-18(17)26)28(31)23(24(30)15-7-3-1-4-8-15)20(27-19)13-33-22(29)14-32-16-9-5-2-6-10-16/h1-12H,13-14H2.
What are the key properties of (3-benzoyl-6,7-dichloro-4-oxidoquinoxalin-4-ium-2-yl)methyl 2-phenoxyacetate?
(3-benzoyl-6,7-dichloro-4-oxidoquinoxalin-4-ium-2-yl)methyl 2-phenoxyacetate has a molecular weight of 483.31 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzoyl-6,7-dichloro-4-oxidoquinoxalin-4-ium-2-yl)methyl 2-phenoxyacetate is sourced from PubChem (CID 3433019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).