[2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 2,3-diphenylquinoxaline-6-carboxylate

C37H26N2O5 — CID 126188565

IUPAC[2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 2,3-diphenylquinoxaline-6-carboxylate
SMILESCc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)c3ccc4nc(-c5ccccc5)c(-c5ccccc5)nc4c3)cc2)cc1
InChIInChI=1S/C37H26N2O5/c1-24-12-14-28(15-13-24)37(42)44-30-19-16-25(17-20-30)33(40)23-43-36(41)29-18-21-31-32(22-29)39-35(27-10-6-3-7-11-27)34(38-31)26-8-4-2-5-9-26/h2-22H,23H2,1H3
InChIKeyKGCYQSZGTVGSFN-UHFFFAOYSA-N
MW578.62 g/mol
LogP7.53
Rot. Bonds8

About [2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 2,3-diphenylquinoxaline-6-carboxylate

[2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 2,3-diphenylquinoxaline-6-carboxylate (PubChem CID 126188565) has the molecular formula C37H26N2O5 and a molecular weight of 578.62 g/mol. Its IUPAC name is [2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 2,3-diphenylquinoxaline-6-carboxylate.

Molecular Properties

Compound Name[2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 2,3-diphenylquinoxaline-6-carboxylate
PubChem CID126188565
Molecular FormulaC37H26N2O5
Molecular Weight578.62 g/mol
Exact Mass578.18
IUPAC Name[2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 2,3-diphenylquinoxaline-6-carboxylate
SMILESCc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)c3ccc4nc(-c5ccccc5)c(-c5ccccc5)nc4c3)cc2)cc1
InChIInChI=1S/C37H26N2O5/c1-24-12-14-28(15-13-24)37(42)44-30-19-16-25(17-20-30)33(40)23-43-36(41)29-18-21-31-32(22-29)39-35(27-10-6-3-7-11-27)34(38-31)26-8-4-2-5-9-26/h2-22H,23H2,1H3
InChIKeyKGCYQSZGTVGSFN-UHFFFAOYSA-N
XLogP7.53
TPSA95.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.62
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-bromophenyl)-2-oxoethyl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate
CID 23831685
[2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 3-iodobenzoate
CID 126188973
3-(4-methylphenyl)-2-phenylquinoxaline-6-carboxylic acid
CID 90115939
[2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 2-(4-ethylphenyl)quinoline-4-carboxylate
CID 126186966
[2-(4-methylanilino)-2-oxoethyl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate
CID 23744301
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate
CID 23831643
[2-(4-benzoyloxyphenyl)-2-oxoethyl] 3-bromobenzoate
CID 1218403
methyl 4-[6-[3-(4-ethoxycarbonylphenyl)-2-phenylquinoxalin-6-yl]-3-phenylquinoxalin-2-yl]benzoate
CID 89469510
[2-(4-acetyloxyphenyl)-2-oxoethyl] benzoate
CID 4569147
[2-(4-benzoyloxyphenyl)-2-oxoethyl] 2-methylbenzoate
CID 19645386
formaldehyde;(4-methylphenyl) benzoate
CID 143467602
N'-(4-methylbenzoyl)-2,3-diphenylquinoxaline-6-carbohydrazide
CID 5261928

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 2,3-diphenylquinoxaline-6-carboxylate?
The IUPAC name of [2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 2,3-diphenylquinoxaline-6-carboxylate (CID 126188565) is [2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 2,3-diphenylquinoxaline-6-carboxylate.
What is the SMILES notation for [2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 2,3-diphenylquinoxaline-6-carboxylate?
The canonical SMILES for [2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 2,3-diphenylquinoxaline-6-carboxylate is Cc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)c3ccc4nc(-c5ccccc5)c(-c5ccccc5)nc4c3)cc2)cc1.
What is the InChIKey of [2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 2,3-diphenylquinoxaline-6-carboxylate?
The InChIKey is KGCYQSZGTVGSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H26N2O5/c1-24-12-14-28(15-13-24)37(42)44-30-19-16-25(17-20-30)33(40)23-43-36(41)29-18-21-31-32(22-29)39-35(27-10-6-3-7-11-27)34(38-31)26-8-4-2-5-9-26/h2-22H,23H2,1H3.
What are the key properties of [2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 2,3-diphenylquinoxaline-6-carboxylate?
[2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 2,3-diphenylquinoxaline-6-carboxylate has a molecular weight of 578.62 g/mol, XLogP of 7.53, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 2,3-diphenylquinoxaline-6-carboxylate is sourced from PubChem (CID 126188565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).