[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[2-[2-(4-methyl-3-nitrophenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate

C34H23N3O12 — CID 126185444

IUPAC[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[2-[2-(4-methyl-3-nitrophenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
SMILESCc1ccc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2C(=O)OCC(=O)c2ccc(C)c([N+](=O)[O-])c2)C3=O)cc1[N+](=O)[O-]
InChIInChI=1S/C34H23N3O12/c1-18-7-9-20(14-27(18)36(44)45)29(38)16-48-33(42)22-11-12-23-25(13-22)32(41)35(31(23)40)26-6-4-3-5-24(26)34(43)49-17-30(39)21-10-8-19(2)28(15-21)37(46)47/h3-15H,16-17H2,1-2H3
InChIKeyKORLMIIDYQRMEY-UHFFFAOYSA-N
MW665.57 g/mol
LogP5.00
Rot. Bonds11

About [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[2-[2-(4-methyl-3-nitrophenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate

[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[2-[2-(4-methyl-3-nitrophenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate (PubChem CID 126185444) has the molecular formula C34H23N3O12 and a molecular weight of 665.57 g/mol. Its IUPAC name is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[2-[2-(4-methyl-3-nitrophenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[2-[2-(4-methyl-3-nitrophenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
PubChem CID126185444
Molecular FormulaC34H23N3O12
Molecular Weight665.57 g/mol
Exact Mass665.13
IUPAC Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[2-[2-(4-methyl-3-nitrophenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
SMILESCc1ccc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2C(=O)OCC(=O)c2ccc(C)c([N+](=O)[O-])c2)C3=O)cc1[N+](=O)[O-]
InChIInChI=1S/C34H23N3O12/c1-18-7-9-20(14-27(18)36(44)45)29(38)16-48-33(42)22-11-12-23-25(13-22)32(41)35(31(23)40)26-6-4-3-5-24(26)34(43)49-17-30(39)21-10-8-19(2)28(15-21)37(46)47/h3-15H,16-17H2,1-2H3
InChIKeyKORLMIIDYQRMEY-UHFFFAOYSA-N
XLogP5.00
TPSA210.40 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.57
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[2-(4-methylphenyl)-2-oxoethyl] 2-[2-[2-(4-methylphenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 126186063
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98134948
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(tetrazol-1-yl)benzoate
CID 7399343
phenacyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1035034
(2-naphthalen-1-yl-2-oxoethyl) 2-[2-(2-naphthalen-1-yl-2-oxoethoxy)carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 126187854
[2-(4-nitrophenyl)-2-oxoethyl] 2-(2-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 23791276
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7891092
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-benzoylbenzoate
CID 7203764
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]quinoline-4-carboxylate
CID 3322640
[2-(2,4-dichlorophenyl)-2-oxoethyl] 2-[2-[2-(2,4-dichlorophenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 126183523
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-ethylsulfanylbenzoate
CID 8658451
[2-(3,4-dichlorophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)benzoate
CID 1332724

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[2-[2-(4-methyl-3-nitrophenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[2-[2-(4-methyl-3-nitrophenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate (CID 126185444) is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[2-[2-(4-methyl-3-nitrophenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[2-[2-(4-methyl-3-nitrophenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[2-[2-(4-methyl-3-nitrophenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate is Cc1ccc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2C(=O)OCC(=O)c2ccc(C)c([N+](=O)[O-])c2)C3=O)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[2-[2-(4-methyl-3-nitrophenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is KORLMIIDYQRMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H23N3O12/c1-18-7-9-20(14-27(18)36(44)45)29(38)16-48-33(42)22-11-12-23-25(13-22)32(41)35(31(23)40)26-6-4-3-5-24(26)34(43)49-17-30(39)21-10-8-19(2)28(15-21)37(46)47/h3-15H,16-17H2,1-2H3.
What are the key properties of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[2-[2-(4-methyl-3-nitrophenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate?
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[2-[2-(4-methyl-3-nitrophenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 665.57 g/mol, XLogP of 5.00, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[2-[2-(4-methyl-3-nitrophenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 126185444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).