methyl 4-[6-[3-(4-ethoxycarbonylphenyl)-2-phenylquinoxalin-6-yl]-3-phenylquinoxalin-2-yl]benzoate

C45H32N4O4 — CID 89469510

IUPACmethyl 4-[6-[3-(4-ethoxycarbonylphenyl)-2-phenylquinoxalin-6-yl]-3-phenylquinoxalin-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2nc3cc(-c4ccc5nc(-c6ccc(C(=O)OC)cc6)c(-c6ccccc6)nc5c4)ccc3nc2-c2ccccc2)cc1
InChIInChI=1S/C45H32N4O4/c1-3-53-45(51)33-20-16-31(17-21-33)43-40(28-10-6-4-7-11-28)46-36-24-22-35(27-39(36)49-43)34-23-25-37-38(26-34)48-41(29-12-8-5-9-13-29)42(47-37)30-14-18-32(19-15-30)44(50)52-2/h4-27H,3H2,1-2H3
InChIKeyAVUYILJNPQBGFH-UHFFFAOYSA-N
MW692.78 g/mol
LogP9.87
Rot. Bonds8

About methyl 4-[6-[3-(4-ethoxycarbonylphenyl)-2-phenylquinoxalin-6-yl]-3-phenylquinoxalin-2-yl]benzoate

methyl 4-[6-[3-(4-ethoxycarbonylphenyl)-2-phenylquinoxalin-6-yl]-3-phenylquinoxalin-2-yl]benzoate (PubChem CID 89469510) has the molecular formula C45H32N4O4 and a molecular weight of 692.78 g/mol. Its IUPAC name is methyl 4-[6-[3-(4-ethoxycarbonylphenyl)-2-phenylquinoxalin-6-yl]-3-phenylquinoxalin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[6-[3-(4-ethoxycarbonylphenyl)-2-phenylquinoxalin-6-yl]-3-phenylquinoxalin-2-yl]benzoate
PubChem CID89469510
Molecular FormulaC45H32N4O4
Molecular Weight692.78 g/mol
Exact Mass692.24
IUPAC Namemethyl 4-[6-[3-(4-ethoxycarbonylphenyl)-2-phenylquinoxalin-6-yl]-3-phenylquinoxalin-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2nc3cc(-c4ccc5nc(-c6ccc(C(=O)OC)cc6)c(-c6ccccc6)nc5c4)ccc3nc2-c2ccccc2)cc1
InChIInChI=1S/C45H32N4O4/c1-3-53-45(51)33-20-16-31(17-21-33)43-40(28-10-6-4-7-11-28)46-36-24-22-35(27-39(36)49-43)34-23-25-37-38(26-34)48-41(29-12-8-5-9-13-29)42(47-37)30-14-18-32(19-15-30)44(50)52-2/h4-27H,3H2,1-2H3
InChIKeyAVUYILJNPQBGFH-UHFFFAOYSA-N
XLogP9.87
TPSA104.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.78
LogP ≤ 59.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 4-azulen-2-ylbenzoate
CID 122206706
bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl benzoate
CID 67172925
ethyl 4-(6-methoxy-2-phenylquinazolin-4-yl)benzoate
CID 101425278
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
ethyl 4-(9-phenylacridin-2-yl)benzoate
CID 132505000
ethyl 3-(4-ethoxycarbonylphenyl)benzoate
CID 10859487
methyl 4-(2-methylphenanthridin-6-yl)benzoate
CID 134946434
[2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 2,3-diphenylquinoxaline-6-carboxylate
CID 126188565
ethyl 1,2-dihydroxycyclobuta[b]quinoxaline-5-carboxylate
CID 135479169
3-(4-methylphenyl)-2-phenylquinoxaline-6-carboxylic acid
CID 90115939
methyl 2-phenyl-3-[4-(propan-2-ylsulfonylamino)phenyl]quinoxaline-6-carboxylate
CID 86718142
N-ethyl-2,3-diphenylquinoxaline-6-carboxamide
CID 5261756

Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-[3-(4-ethoxycarbonylphenyl)-2-phenylquinoxalin-6-yl]-3-phenylquinoxalin-2-yl]benzoate?
The IUPAC name of methyl 4-[6-[3-(4-ethoxycarbonylphenyl)-2-phenylquinoxalin-6-yl]-3-phenylquinoxalin-2-yl]benzoate (CID 89469510) is methyl 4-[6-[3-(4-ethoxycarbonylphenyl)-2-phenylquinoxalin-6-yl]-3-phenylquinoxalin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[6-[3-(4-ethoxycarbonylphenyl)-2-phenylquinoxalin-6-yl]-3-phenylquinoxalin-2-yl]benzoate?
The canonical SMILES for methyl 4-[6-[3-(4-ethoxycarbonylphenyl)-2-phenylquinoxalin-6-yl]-3-phenylquinoxalin-2-yl]benzoate is CCOC(=O)c1ccc(-c2nc3cc(-c4ccc5nc(-c6ccc(C(=O)OC)cc6)c(-c6ccccc6)nc5c4)ccc3nc2-c2ccccc2)cc1.
What is the InChIKey of methyl 4-[6-[3-(4-ethoxycarbonylphenyl)-2-phenylquinoxalin-6-yl]-3-phenylquinoxalin-2-yl]benzoate?
The InChIKey is AVUYILJNPQBGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H32N4O4/c1-3-53-45(51)33-20-16-31(17-21-33)43-40(28-10-6-4-7-11-28)46-36-24-22-35(27-39(36)49-43)34-23-25-37-38(26-34)48-41(29-12-8-5-9-13-29)42(47-37)30-14-18-32(19-15-30)44(50)52-2/h4-27H,3H2,1-2H3.
What are the key properties of methyl 4-[6-[3-(4-ethoxycarbonylphenyl)-2-phenylquinoxalin-6-yl]-3-phenylquinoxalin-2-yl]benzoate?
methyl 4-[6-[3-(4-ethoxycarbonylphenyl)-2-phenylquinoxalin-6-yl]-3-phenylquinoxalin-2-yl]benzoate has a molecular weight of 692.78 g/mol, XLogP of 9.87, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-[3-(4-ethoxycarbonylphenyl)-2-phenylquinoxalin-6-yl]-3-phenylquinoxalin-2-yl]benzoate is sourced from PubChem (CID 89469510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).