ethyl 7-butyl-10-oxo-2,3-diphenylpyrido[3,2-f]quinoxaline-9-carboxylate

C30H27N3O3 — CID 90671798

IUPACethyl 7-butyl-10-oxo-2,3-diphenylpyrido[3,2-f]quinoxaline-9-carboxylate
SMILESCCCCn1cc(C(=O)OCC)c(=O)c2c3nc(-c4ccccc4)c(-c4ccccc4)nc3ccc21
InChIInChI=1S/C30H27N3O3/c1-3-5-18-33-19-22(30(35)36-4-2)29(34)25-24(33)17-16-23-28(25)32-27(21-14-10-7-11-15-21)26(31-23)20-12-8-6-9-13-20/h6-17,19H,3-5,18H2,1-2H3
InChIKeyRFUKPAXPPQPAED-UHFFFAOYSA-N
MW477.56 g/mol
LogP6.26
Rot. Bonds7

About ethyl 7-butyl-10-oxo-2,3-diphenylpyrido[3,2-f]quinoxaline-9-carboxylate

ethyl 7-butyl-10-oxo-2,3-diphenylpyrido[3,2-f]quinoxaline-9-carboxylate (PubChem CID 90671798) has the molecular formula C30H27N3O3 and a molecular weight of 477.56 g/mol. Its IUPAC name is ethyl 7-butyl-10-oxo-2,3-diphenylpyrido[3,2-f]quinoxaline-9-carboxylate.

Molecular Properties

Compound Nameethyl 7-butyl-10-oxo-2,3-diphenylpyrido[3,2-f]quinoxaline-9-carboxylate
PubChem CID90671798
Molecular FormulaC30H27N3O3
Molecular Weight477.56 g/mol
Exact Mass477.21
IUPAC Nameethyl 7-butyl-10-oxo-2,3-diphenylpyrido[3,2-f]quinoxaline-9-carboxylate
SMILESCCCCn1cc(C(=O)OCC)c(=O)c2c3nc(-c4ccccc4)c(-c4ccccc4)nc3ccc21
InChIInChI=1S/C30H27N3O3/c1-3-5-18-33-19-22(30(35)36-4-2)29(34)25-24(33)17-16-23-28(25)32-27(21-14-10-7-11-15-21)26(31-23)20-12-8-6-9-13-20/h6-17,19H,3-5,18H2,1-2H3
InChIKeyRFUKPAXPPQPAED-UHFFFAOYSA-N
XLogP6.26
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.56
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze ethyl 7-butyl-10-oxo-2,3-diphenylpyrido[3,2-f]quinoxaline-9-carboxylate with MolForge

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Related Compounds

(8-Ethoxycarbonyl-10-methyl-7-oxo-1,10-phenanthrolin-5-yl)azinic acid
CID 142621092
(8-Ethoxycarbonyl-10-ethyl-7-oxo-1,10-phenanthrolin-5-yl)azinic acid
CID 142621093
ethyl 4-oxo-1H-1,10-phenanthroline-3-carboxylate
CID 327508
Ethyl 7-[(4-fluorophenyl)methyl]-10-oxo-2,3-diphenyl-pyrido[3,2-f]quinoxaline-9-carboxylate
CID 90671800
Ethyl 2,3-bis(4-fluorophenyl)-10-oxo-7-(2,2,2-trifluoroethyl)pyrido[3,2-f]quinoxaline-9-carboxylate
CID 90671803
Ethyl 2,3-bis(4-fluorophenyl)-7-[(4-fluorophenyl)methyl]-10-oxo-pyrido[3,2-f]quinoxaline-9-carboxylate
CID 90671806
Ethyl 10-hydroxy-2,3-diphenyl-pyrido[3,2-f]quinoxaline-9-carboxylate
CID 15192374
Ethyl 1-ethyl-4-oxo-1,10-phenanthroline-3-carboxylate
CID 12840762
Ethyl 6-amino-1-methyl-4-oxo-1,10-phenanthroline-3-carboxylate
CID 142621101
Ethyl 1-methyl-4-oxo-1,10-phenanthroline-3-carboxylate
CID 142621105
Ethyl 6-amino-1-ethyl-4-oxo-1,10-phenanthroline-3-carboxylate
CID 142621111
Ethyl 9-benzyl-3-methyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylate
CID 25006908

Frequently Asked Questions

What is the IUPAC name of ethyl 7-butyl-10-oxo-2,3-diphenylpyrido[3,2-f]quinoxaline-9-carboxylate?
The IUPAC name of ethyl 7-butyl-10-oxo-2,3-diphenylpyrido[3,2-f]quinoxaline-9-carboxylate (CID 90671798) is ethyl 7-butyl-10-oxo-2,3-diphenylpyrido[3,2-f]quinoxaline-9-carboxylate.
What is the SMILES notation for ethyl 7-butyl-10-oxo-2,3-diphenylpyrido[3,2-f]quinoxaline-9-carboxylate?
The canonical SMILES for ethyl 7-butyl-10-oxo-2,3-diphenylpyrido[3,2-f]quinoxaline-9-carboxylate is CCCCn1cc(C(=O)OCC)c(=O)c2c3nc(-c4ccccc4)c(-c4ccccc4)nc3ccc21.
What is the InChIKey of ethyl 7-butyl-10-oxo-2,3-diphenylpyrido[3,2-f]quinoxaline-9-carboxylate?
The InChIKey is RFUKPAXPPQPAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O3/c1-3-5-18-33-19-22(30(35)36-4-2)29(34)25-24(33)17-16-23-28(25)32-27(21-14-10-7-11-15-21)26(31-23)20-12-8-6-9-13-20/h6-17,19H,3-5,18H2,1-2H3.
What are the key properties of ethyl 7-butyl-10-oxo-2,3-diphenylpyrido[3,2-f]quinoxaline-9-carboxylate?
ethyl 7-butyl-10-oxo-2,3-diphenylpyrido[3,2-f]quinoxaline-9-carboxylate has a molecular weight of 477.56 g/mol, XLogP of 6.26, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-butyl-10-oxo-2,3-diphenylpyrido[3,2-f]quinoxaline-9-carboxylate is sourced from PubChem (CID 90671798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).