methyl 2-[6-[2,3-bis(2-methoxycarbonylphenyl)quinoxalin-6-yl]-3-(2-methoxycarbonylphenyl)quinoxalin-2-yl]benzoate

C48H34N4O8 — CID 59800558

IUPACmethyl 2-[6-[2,3-bis(2-methoxycarbonylphenyl)quinoxalin-6-yl]-3-(2-methoxycarbonylphenyl)quinoxalin-2-yl]benzoate
SMILESCOC(=O)c1ccccc1-c1nc2ccc(-c3ccc4nc(-c5ccccc5C(=O)OC)c(-c5ccccc5C(=O)OC)nc4c3)cc2nc1-c1ccccc1C(=O)OC
InChIInChI=1S/C48H34N4O8/c1-57-45(53)33-17-9-5-13-29(33)41-43(31-15-7-11-19-35(31)47(55)59-3)51-39-25-27(21-23-37(39)49-41)28-22-24-38-40(26-28)52-44(32-16-8-12-20-36(32)48(56)60-4)42(50-38)30-14-6-10-18-34(30)46(54)58-2/h5-26H,1-4H3
InChIKeyNTGBKROEWFSCFB-UHFFFAOYSA-N
MW794.82 g/mol
LogP9.05
Rot. Bonds9

About methyl 2-[6-[2,3-bis(2-methoxycarbonylphenyl)quinoxalin-6-yl]-3-(2-methoxycarbonylphenyl)quinoxalin-2-yl]benzoate

methyl 2-[6-[2,3-bis(2-methoxycarbonylphenyl)quinoxalin-6-yl]-3-(2-methoxycarbonylphenyl)quinoxalin-2-yl]benzoate (PubChem CID 59800558) has the molecular formula C48H34N4O8 and a molecular weight of 794.82 g/mol. Its IUPAC name is methyl 2-[6-[2,3-bis(2-methoxycarbonylphenyl)quinoxalin-6-yl]-3-(2-methoxycarbonylphenyl)quinoxalin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[6-[2,3-bis(2-methoxycarbonylphenyl)quinoxalin-6-yl]-3-(2-methoxycarbonylphenyl)quinoxalin-2-yl]benzoate
PubChem CID59800558
Molecular FormulaC48H34N4O8
Molecular Weight794.82 g/mol
Exact Mass794.24
IUPAC Namemethyl 2-[6-[2,3-bis(2-methoxycarbonylphenyl)quinoxalin-6-yl]-3-(2-methoxycarbonylphenyl)quinoxalin-2-yl]benzoate
SMILESCOC(=O)c1ccccc1-c1nc2ccc(-c3ccc4nc(-c5ccccc5C(=O)OC)c(-c5ccccc5C(=O)OC)nc4c3)cc2nc1-c1ccccc1C(=O)OC
InChIInChI=1S/C48H34N4O8/c1-57-45(53)33-17-9-5-13-29(33)41-43(31-15-7-11-19-35(31)47(55)59-3)51-39-25-27(21-23-37(39)49-41)28-22-24-38-40(26-28)52-44(32-16-8-12-20-36(32)48(56)60-4)42(50-38)30-14-6-10-18-34(30)46(54)58-2/h5-26H,1-4H3
InChIKeyNTGBKROEWFSCFB-UHFFFAOYSA-N
XLogP9.05
TPSA156.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500794.82
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[2,3-bis(2-methoxycarbonylphenyl)quinoxalin-6-yl]-3-(2-methoxycarbonylphenyl)quinoxalin-2-yl]benzoate?
The IUPAC name of methyl 2-[6-[2,3-bis(2-methoxycarbonylphenyl)quinoxalin-6-yl]-3-(2-methoxycarbonylphenyl)quinoxalin-2-yl]benzoate (CID 59800558) is methyl 2-[6-[2,3-bis(2-methoxycarbonylphenyl)quinoxalin-6-yl]-3-(2-methoxycarbonylphenyl)quinoxalin-2-yl]benzoate.
What is the SMILES notation for methyl 2-[6-[2,3-bis(2-methoxycarbonylphenyl)quinoxalin-6-yl]-3-(2-methoxycarbonylphenyl)quinoxalin-2-yl]benzoate?
The canonical SMILES for methyl 2-[6-[2,3-bis(2-methoxycarbonylphenyl)quinoxalin-6-yl]-3-(2-methoxycarbonylphenyl)quinoxalin-2-yl]benzoate is COC(=O)c1ccccc1-c1nc2ccc(-c3ccc4nc(-c5ccccc5C(=O)OC)c(-c5ccccc5C(=O)OC)nc4c3)cc2nc1-c1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-[6-[2,3-bis(2-methoxycarbonylphenyl)quinoxalin-6-yl]-3-(2-methoxycarbonylphenyl)quinoxalin-2-yl]benzoate?
The InChIKey is NTGBKROEWFSCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H34N4O8/c1-57-45(53)33-17-9-5-13-29(33)41-43(31-15-7-11-19-35(31)47(55)59-3)51-39-25-27(21-23-37(39)49-41)28-22-24-38-40(26-28)52-44(32-16-8-12-20-36(32)48(56)60-4)42(50-38)30-14-6-10-18-34(30)46(54)58-2/h5-26H,1-4H3.
What are the key properties of methyl 2-[6-[2,3-bis(2-methoxycarbonylphenyl)quinoxalin-6-yl]-3-(2-methoxycarbonylphenyl)quinoxalin-2-yl]benzoate?
methyl 2-[6-[2,3-bis(2-methoxycarbonylphenyl)quinoxalin-6-yl]-3-(2-methoxycarbonylphenyl)quinoxalin-2-yl]benzoate has a molecular weight of 794.82 g/mol, XLogP of 9.05, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[2,3-bis(2-methoxycarbonylphenyl)quinoxalin-6-yl]-3-(2-methoxycarbonylphenyl)quinoxalin-2-yl]benzoate is sourced from PubChem (CID 59800558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).