2-methyl-N-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxamide;6-methyl-2-[4-(4-methylphenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

C47H34N4O9 — CID 143437368

IUPAC2-methyl-N-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxamide;6-methyl-2-[4-(4-methylphenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCc1ccc(Oc2ccc(-n3c(=O)c4cc5c(=O)n(C)c(=O)c5cc4c3=O)cc2)cc1.Cc1ccc(Oc2ccc(NC(=O)c3ccc4c(c3)C(=O)N(C)C4=O)cc2)cc1
InChIInChI=1S/C24H16N2O5.C23H18N2O4/c1-13-3-7-15(8-4-13)31-16-9-5-14(6-10-16)26-23(29)19-11-17-18(12-20(19)24(26)30)22(28)25(2)21(17)27;1-14-3-8-17(9-4-14)29-18-10-6-16(7-11-18)24-21(26)15-5-12-19-20(13-15)23(28)25(2)22(19)27/h3-12H,1-2H3;3-13H,1-2H3,(H,24,26)
InChIKeyWZMWPSJZOMMGLH-UHFFFAOYSA-N
MW798.81 g/mol
LogP6.80
Rot. Bonds7

About 2-methyl-N-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxamide;6-methyl-2-[4-(4-methylphenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

2-methyl-N-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxamide;6-methyl-2-[4-(4-methylphenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 143437368) has the molecular formula C47H34N4O9 and a molecular weight of 798.81 g/mol. Its IUPAC name is 2-methyl-N-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxamide;6-methyl-2-[4-(4-methylphenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

Compound Name2-methyl-N-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxamide;6-methyl-2-[4-(4-methylphenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
PubChem CID143437368
Molecular FormulaC47H34N4O9
Molecular Weight798.81 g/mol
Exact Mass798.23
IUPAC Name2-methyl-N-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxamide;6-methyl-2-[4-(4-methylphenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCc1ccc(Oc2ccc(-n3c(=O)c4cc5c(=O)n(C)c(=O)c5cc4c3=O)cc2)cc1.Cc1ccc(Oc2ccc(NC(=O)c3ccc4c(c3)C(=O)N(C)C4=O)cc2)cc1
InChIInChI=1S/C24H16N2O5.C23H18N2O4/c1-13-3-7-15(8-4-13)31-16-9-5-14(6-10-16)26-23(29)19-11-17-18(12-20(19)24(26)30)22(28)25(2)21(17)27;1-14-3-8-17(9-4-14)29-18-10-6-16(7-11-18)24-21(26)15-5-12-19-20(13-15)23(28)25(2)22(19)27/h3-12H,1-2H3;3-13H,1-2H3,(H,24,26)
InChIKeyWZMWPSJZOMMGLH-UHFFFAOYSA-N
XLogP6.80
TPSA163.08 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500798.81
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methylphenyl)-2-[4-[4-[5-[(4-methylphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 3094264
5-methoxycarbonyl-2-[[4-(4-methylphenoxy)phenyl]carbamoyl]-4-[[4-[4-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)phenoxy]phenyl]carbamoyl]benzoic acid
CID 118912394
N-[4-(3-fluorophenoxy)phenyl]-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 60538527
N,2-bis(4-methylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 1079613
N-[4-(2-methoxyphenoxy)phenyl]-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 27901826
4-methyl-N-[4-[5-(2-methyl-1,3-dioxoisoindol-5-yl)-1,3-dioxoisoindol-2-yl]phenyl]benzamide
CID 153454442
2-[4-[4-[5-(2-methyl-1,3-dioxoisoindole-5-carbonyl)-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-6-[4-(4-methylphenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;2-methyl-5-[2-[4-[3-[5-[2-[3-[3-(3-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione;2-methyl-5-[2-[4-[3-[4-[5-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]phenoxy]phenoxy]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione;2-methyl-5-[2-[4-[3-[5-[2-(4-methylphenyl)-1,3-dioxoisoindol-5-yl]oxy-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
CID 162121402
N-(3,4-dimethylphenyl)-2-[4-[4-[(3,4-dimethylphenyl)carbamoyl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 3938030
2-methyl-1,3-dioxo-N-(4-piperidin-1-ylphenyl)isoindole-5-carboxamide
CID 26289690
6-methyl-2-[4-(4-methylphenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;2-methyl-5-[4-[2-[4-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione
CID 157227120
N-[4-methoxy-3-(4-methoxyphenoxy)phenyl]-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 24655309
6-methyl-2-(4-methylphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 22949757

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxamide;6-methyl-2-[4-(4-methylphenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The IUPAC name of 2-methyl-N-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxamide;6-methyl-2-[4-(4-methylphenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 143437368) is 2-methyl-N-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxamide;6-methyl-2-[4-(4-methylphenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.
What is the SMILES notation for 2-methyl-N-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxamide;6-methyl-2-[4-(4-methylphenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The canonical SMILES for 2-methyl-N-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxamide;6-methyl-2-[4-(4-methylphenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is Cc1ccc(Oc2ccc(-n3c(=O)c4cc5c(=O)n(C)c(=O)c5cc4c3=O)cc2)cc1.Cc1ccc(Oc2ccc(NC(=O)c3ccc4c(c3)C(=O)N(C)C4=O)cc2)cc1.
What is the InChIKey of 2-methyl-N-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxamide;6-methyl-2-[4-(4-methylphenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The InChIKey is WZMWPSJZOMMGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N2O5.C23H18N2O4/c1-13-3-7-15(8-4-13)31-16-9-5-14(6-10-16)26-23(29)19-11-17-18(12-20(19)24(26)30)22(28)25(2)21(17)27;1-14-3-8-17(9-4-14)29-18-10-6-16(7-11-18)24-21(26)15-5-12-19-20(13-15)23(28)25(2)22(19)27/h3-12H,1-2H3;3-13H,1-2H3,(H,24,26).
What are the key properties of 2-methyl-N-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxamide;6-methyl-2-[4-(4-methylphenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
2-methyl-N-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxamide;6-methyl-2-[4-(4-methylphenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 798.81 g/mol, XLogP of 6.80, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxamide;6-methyl-2-[4-(4-methylphenoxy)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 143437368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).