benzyl 3-methyl-6,7-bis(phenylmethoxy)quinoxaline-2-carboxylate

C31H26N2O4 — CID 86747625

IUPACbenzyl 3-methyl-6,7-bis(phenylmethoxy)quinoxaline-2-carboxylate
SMILESCc1nc2cc(OCc3ccccc3)c(OCc3ccccc3)cc2nc1C(=O)OCc1ccccc1
InChIInChI=1S/C31H26N2O4/c1-22-30(31(34)37-21-25-15-9-4-10-16-25)33-27-18-29(36-20-24-13-7-3-8-14-24)28(17-26(27)32-22)35-19-23-11-5-2-6-12-23/h2-18H,19-21H2,1H3
InChIKeyIZACUMCIZQPZFQ-UHFFFAOYSA-N
MW490.56 g/mol
LogP6.45
Rot. Bonds9

About benzyl 3-methyl-6,7-bis(phenylmethoxy)quinoxaline-2-carboxylate

benzyl 3-methyl-6,7-bis(phenylmethoxy)quinoxaline-2-carboxylate (PubChem CID 86747625) has the molecular formula C31H26N2O4 and a molecular weight of 490.56 g/mol. Its IUPAC name is benzyl 3-methyl-6,7-bis(phenylmethoxy)quinoxaline-2-carboxylate.

Molecular Properties

Compound Namebenzyl 3-methyl-6,7-bis(phenylmethoxy)quinoxaline-2-carboxylate
PubChem CID86747625
Molecular FormulaC31H26N2O4
Molecular Weight490.56 g/mol
Exact Mass490.19
IUPAC Namebenzyl 3-methyl-6,7-bis(phenylmethoxy)quinoxaline-2-carboxylate
SMILESCc1nc2cc(OCc3ccccc3)c(OCc3ccccc3)cc2nc1C(=O)OCc1ccccc1
InChIInChI=1S/C31H26N2O4/c1-22-30(31(34)37-21-25-15-9-4-10-16-25)33-27-18-29(36-20-24-13-7-3-8-14-24)28(17-26(27)32-22)35-19-23-11-5-2-6-12-23/h2-18H,19-21H2,1H3
InChIKeyIZACUMCIZQPZFQ-UHFFFAOYSA-N
XLogP6.45
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.56
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 3-methyl-4-phenylmethoxybenzoate
CID 123221197
benzyl 3-iodo-6-methyl-1,2,4-triazine-5-carboxylate
CID 126639292
tetrabenzyl 6-methylpyridine-2,3,4,5-tetracarboxylate
CID 126657451
ethyl 5-phenyl-3-phenylmethoxyquinoline-2-carboxylate
CID 167491875
methyl 6-methyl-3-phenylmethoxypyridine-2-carboxylate
CID 145241727
dibenzyl 4,6-dimethylpyridine-2,3-dicarboxylate
CID 170190396
tribenzyl 2-aminopyrimidine-4,5,6-tricarboxylate
CID 167060658
benzyl 3-phenylquinoxaline-2-carboxylate
CID 132508697
ethyl 5-methoxy-6-phenylmethoxy-1,3-benzothiazole-2-carboxylate
CID 135031458
2,6-dimethyl-4-phenylmethoxypyridine-3-carboxylic acid
CID 81053468
dibenzyl 5-methyltriazole-2,4-dicarboxylate
CID 134511510
benzyl 4,5-bis(ethenyl)-6-methylpyridazine-3-carboxylate
CID 134553199

Frequently Asked Questions

What is the IUPAC name of benzyl 3-methyl-6,7-bis(phenylmethoxy)quinoxaline-2-carboxylate?
The IUPAC name of benzyl 3-methyl-6,7-bis(phenylmethoxy)quinoxaline-2-carboxylate (CID 86747625) is benzyl 3-methyl-6,7-bis(phenylmethoxy)quinoxaline-2-carboxylate.
What is the SMILES notation for benzyl 3-methyl-6,7-bis(phenylmethoxy)quinoxaline-2-carboxylate?
The canonical SMILES for benzyl 3-methyl-6,7-bis(phenylmethoxy)quinoxaline-2-carboxylate is Cc1nc2cc(OCc3ccccc3)c(OCc3ccccc3)cc2nc1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-methyl-6,7-bis(phenylmethoxy)quinoxaline-2-carboxylate?
The InChIKey is IZACUMCIZQPZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N2O4/c1-22-30(31(34)37-21-25-15-9-4-10-16-25)33-27-18-29(36-20-24-13-7-3-8-14-24)28(17-26(27)32-22)35-19-23-11-5-2-6-12-23/h2-18H,19-21H2,1H3.
What are the key properties of benzyl 3-methyl-6,7-bis(phenylmethoxy)quinoxaline-2-carboxylate?
benzyl 3-methyl-6,7-bis(phenylmethoxy)quinoxaline-2-carboxylate has a molecular weight of 490.56 g/mol, XLogP of 6.45, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-methyl-6,7-bis(phenylmethoxy)quinoxaline-2-carboxylate is sourced from PubChem (CID 86747625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).