methyl 2-[3-cyclohexa-1,3-dien-1-yl-6-[3-(2-methoxycarbonylphenyl)-2-phenylquinoxalin-6-yl]quinoxalin-2-yl]benzoate

C44H32N4O4 — CID 118501038

IUPACmethyl 2-[3-cyclohexa-1,3-dien-1-yl-6-[3-(2-methoxycarbonylphenyl)-2-phenylquinoxalin-6-yl]quinoxalin-2-yl]benzoate
SMILESCOC(=O)c1ccccc1-c1nc2ccc(-c3ccc4nc(-c5ccccc5)c(-c5ccccc5C(=O)OC)nc4c3)cc2nc1C1=CC=CCC1
InChIInChI=1S/C44H32N4O4/c1-51-43(49)33-19-11-9-17-31(33)41-40(28-15-7-4-8-16-28)47-37-25-29(22-24-36(37)46-41)30-21-23-35-38(26-30)48-42(39(45-35)27-13-5-3-6-14-27)32-18-10-12-20-34(32)44(50)52-2/h3-7,9-15,17-26H,8,16H2,1-2H3
InChIKeyUFVPRMYJNAKTGB-UHFFFAOYSA-N
MW680.76 g/mol
LogP9.55
Rot. Bonds7

About methyl 2-[3-cyclohexa-1,3-dien-1-yl-6-[3-(2-methoxycarbonylphenyl)-2-phenylquinoxalin-6-yl]quinoxalin-2-yl]benzoate

methyl 2-[3-cyclohexa-1,3-dien-1-yl-6-[3-(2-methoxycarbonylphenyl)-2-phenylquinoxalin-6-yl]quinoxalin-2-yl]benzoate (PubChem CID 118501038) has the molecular formula C44H32N4O4 and a molecular weight of 680.76 g/mol. Its IUPAC name is methyl 2-[3-cyclohexa-1,3-dien-1-yl-6-[3-(2-methoxycarbonylphenyl)-2-phenylquinoxalin-6-yl]quinoxalin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[3-cyclohexa-1,3-dien-1-yl-6-[3-(2-methoxycarbonylphenyl)-2-phenylquinoxalin-6-yl]quinoxalin-2-yl]benzoate
PubChem CID118501038
Molecular FormulaC44H32N4O4
Molecular Weight680.76 g/mol
Exact Mass680.24
IUPAC Namemethyl 2-[3-cyclohexa-1,3-dien-1-yl-6-[3-(2-methoxycarbonylphenyl)-2-phenylquinoxalin-6-yl]quinoxalin-2-yl]benzoate
SMILESCOC(=O)c1ccccc1-c1nc2ccc(-c3ccc4nc(-c5ccccc5)c(-c5ccccc5C(=O)OC)nc4c3)cc2nc1C1=CC=CCC1
InChIInChI=1S/C44H32N4O4/c1-51-43(49)33-19-11-9-17-31(33)41-40(28-15-7-4-8-16-28)47-37-25-29(22-24-36(37)46-41)30-21-23-35-38(26-30)48-42(39(45-35)27-13-5-3-6-14-27)32-18-10-12-20-34(32)44(50)52-2/h3-7,9-15,17-26H,8,16H2,1-2H3
InChIKeyUFVPRMYJNAKTGB-UHFFFAOYSA-N
XLogP9.55
TPSA104.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.76
LogP ≤ 59.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-cyclohexa-1,3-dien-1-yl-6-[3-(2-methoxycarbonylphenyl)-2-phenylquinoxalin-6-yl]quinoxalin-2-yl]benzoate?
The IUPAC name of methyl 2-[3-cyclohexa-1,3-dien-1-yl-6-[3-(2-methoxycarbonylphenyl)-2-phenylquinoxalin-6-yl]quinoxalin-2-yl]benzoate (CID 118501038) is methyl 2-[3-cyclohexa-1,3-dien-1-yl-6-[3-(2-methoxycarbonylphenyl)-2-phenylquinoxalin-6-yl]quinoxalin-2-yl]benzoate.
What is the SMILES notation for methyl 2-[3-cyclohexa-1,3-dien-1-yl-6-[3-(2-methoxycarbonylphenyl)-2-phenylquinoxalin-6-yl]quinoxalin-2-yl]benzoate?
The canonical SMILES for methyl 2-[3-cyclohexa-1,3-dien-1-yl-6-[3-(2-methoxycarbonylphenyl)-2-phenylquinoxalin-6-yl]quinoxalin-2-yl]benzoate is COC(=O)c1ccccc1-c1nc2ccc(-c3ccc4nc(-c5ccccc5)c(-c5ccccc5C(=O)OC)nc4c3)cc2nc1C1=CC=CCC1.
What is the InChIKey of methyl 2-[3-cyclohexa-1,3-dien-1-yl-6-[3-(2-methoxycarbonylphenyl)-2-phenylquinoxalin-6-yl]quinoxalin-2-yl]benzoate?
The InChIKey is UFVPRMYJNAKTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32N4O4/c1-51-43(49)33-19-11-9-17-31(33)41-40(28-15-7-4-8-16-28)47-37-25-29(22-24-36(37)46-41)30-21-23-35-38(26-30)48-42(39(45-35)27-13-5-3-6-14-27)32-18-10-12-20-34(32)44(50)52-2/h3-7,9-15,17-26H,8,16H2,1-2H3.
What are the key properties of methyl 2-[3-cyclohexa-1,3-dien-1-yl-6-[3-(2-methoxycarbonylphenyl)-2-phenylquinoxalin-6-yl]quinoxalin-2-yl]benzoate?
methyl 2-[3-cyclohexa-1,3-dien-1-yl-6-[3-(2-methoxycarbonylphenyl)-2-phenylquinoxalin-6-yl]quinoxalin-2-yl]benzoate has a molecular weight of 680.76 g/mol, XLogP of 9.55, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-cyclohexa-1,3-dien-1-yl-6-[3-(2-methoxycarbonylphenyl)-2-phenylquinoxalin-6-yl]quinoxalin-2-yl]benzoate is sourced from PubChem (CID 118501038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).