[3-methoxy-4-[2,2,4-trimethyl-5-[(4-methylbenzoyl)oxymethyl]-3-oxo-1H-quinoxalin-6-yl]phenyl] 3-[hydroxy(methoxy)methyl]benzoate

C36H36N2O8 — CID 143777216

About [3-methoxy-4-[2,2,4-trimethyl-5-[(4-methylbenzoyl)oxymethyl]-3-oxo-1H-quinoxalin-6-yl]phenyl] 3-[hydroxy(methoxy)methyl]benzoate

[3-methoxy-4-[2,2,4-trimethyl-5-[(4-methylbenzoyl)oxymethyl]-3-oxo-1H-quinoxalin-6-yl]phenyl] 3-[hydroxy(methoxy)methyl]benzoate (PubChem CID 143777216) has the molecular formula C36H36N2O8 and a molecular weight of 624.69 g/mol. Its IUPAC name is [3-methoxy-4-[2,2,4-trimethyl-5-[(4-methylbenzoyl)oxymethyl]-3-oxo-1H-quinoxalin-6-yl]phenyl] 3-[hydroxy(methoxy)methyl]benzoate.

Molecular Properties

• Compound Name: [3-methoxy-4-[2,2,4-trimethyl-5-[(4-methylbenzoyl)oxymethyl]-3-oxo-1H-quinoxalin-6-yl]phenyl] 3-[hydroxy(methoxy)methyl]benzoate
• PubChem CID: 143777216
• Molecular Formula: C36H36N2O8
• Molecular Weight: 624.69 g/mol
• Exact Mass: 624.25
• IUPAC Name: [3-methoxy-4-[2,2,4-trimethyl-5-[(4-methylbenzoyl)oxymethyl]-3-oxo-1H-quinoxalin-6-yl]phenyl] 3-[hydroxy(methoxy)methyl]benzoate
• SMILES: COc1cc(OC(=O)c2cccc(C(O)OC)c2)ccc1-c1ccc2c(c1COC(=O)c1ccc(C)cc1)N(C)C(=O)C(C)(C)N2
• InChI: InChI=1S/C36H36N2O8/c1-21-10-12-22(13-11-21)33(40)45-20-28-26(16-17-29-31(28)38(4)35(42)36(2,3)37-29)27-15-14-25(19-30(27)43-5)46-34(41)24-9-7-8-23(18-24)32(39)44-6/h7-19,32,37,39H,20H2,1-6H3
• InChIKey: QIPDBZCYBNBECP-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 123.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.69
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-4-[2,2,4-trimethyl-5-[(4-methylbenzoyl)oxymethyl]-3-oxo-1H-quinoxalin-6-yl]phenyl] 3-[hydroxy(methoxy)methyl]benzoate?

The IUPAC name of [3-methoxy-4-[2,2,4-trimethyl-5-[(4-methylbenzoyl)oxymethyl]-3-oxo-1H-quinoxalin-6-yl]phenyl] 3-[hydroxy(methoxy)methyl]benzoate (CID 143777216) is [3-methoxy-4-[2,2,4-trimethyl-5-[(4-methylbenzoyl)oxymethyl]-3-oxo-1H-quinoxalin-6-yl]phenyl] 3-[hydroxy(methoxy)methyl]benzoate.

What is the SMILES notation for [3-methoxy-4-[2,2,4-trimethyl-5-[(4-methylbenzoyl)oxymethyl]-3-oxo-1H-quinoxalin-6-yl]phenyl] 3-[hydroxy(methoxy)methyl]benzoate?

The canonical SMILES for [3-methoxy-4-[2,2,4-trimethyl-5-[(4-methylbenzoyl)oxymethyl]-3-oxo-1H-quinoxalin-6-yl]phenyl] 3-[hydroxy(methoxy)methyl]benzoate is COc1cc(OC(=O)c2cccc(C(O)OC)c2)ccc1-c1ccc2c(c1COC(=O)c1ccc(C)cc1)N(C)C(=O)C(C)(C)N2.

What is the InChIKey of [3-methoxy-4-[2,2,4-trimethyl-5-[(4-methylbenzoyl)oxymethyl]-3-oxo-1H-quinoxalin-6-yl]phenyl] 3-[hydroxy(methoxy)methyl]benzoate?

The InChIKey is QIPDBZCYBNBECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N2O8/c1-21-10-12-22(13-11-21)33(40)45-20-28-26(16-17-29-31(28)38(4)35(42)36(2,3)37-29)27-15-14-25(19-30(27)43-5)46-34(41)24-9-7-8-23(18-24)32(39)44-6/h7-19,32,37,39H,20H2,1-6H3.

What are the key properties of [3-methoxy-4-[2,2,4-trimethyl-5-[(4-methylbenzoyl)oxymethyl]-3-oxo-1H-quinoxalin-6-yl]phenyl] 3-[hydroxy(methoxy)methyl]benzoate?

[3-methoxy-4-[2,2,4-trimethyl-5-[(4-methylbenzoyl)oxymethyl]-3-oxo-1H-quinoxalin-6-yl]phenyl] 3-[hydroxy(methoxy)methyl]benzoate has a molecular weight of 624.69 g/mol, XLogP of 6.05, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-methoxy-4-[2,2,4-trimethyl-5-[(4-methylbenzoyl)oxymethyl]-3-oxo-1H-quinoxalin-6-yl]phenyl] 3-[hydroxy(methoxy)methyl]benzoate is sourced from PubChem (CID 143777216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).