7-methyl-2-(2-methylphenyl)-5-[1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-3a,4,5,7a-tetrahydroisoindole-1,3-dione

C27H26N2O4 — CID 5126002

IUPAC7-methyl-2-(2-methylphenyl)-5-[1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-3a,4,5,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=CC(C2CC(=O)N(c3ccccc3C)C2=O)CC2C(=O)N(c3ccccc3C)C(=O)C12
InChIInChI=1S/C27H26N2O4/c1-15-8-4-6-10-21(15)28-23(30)14-19(25(28)31)18-12-17(3)24-20(13-18)26(32)29(27(24)33)22-11-7-5-9-16(22)2/h4-12,18-20,24H,13-14H2,1-3H3
InChIKeyJQRMVDOOOSTCBW-UHFFFAOYSA-N
MW442.52 g/mol
LogP3.95
Rot. Bonds3

About 7-methyl-2-(2-methylphenyl)-5-[1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-3a,4,5,7a-tetrahydroisoindole-1,3-dione

7-methyl-2-(2-methylphenyl)-5-[1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-3a,4,5,7a-tetrahydroisoindole-1,3-dione (PubChem CID 5126002) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is 7-methyl-2-(2-methylphenyl)-5-[1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-3a,4,5,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name7-methyl-2-(2-methylphenyl)-5-[1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-3a,4,5,7a-tetrahydroisoindole-1,3-dione
PubChem CID5126002
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Name7-methyl-2-(2-methylphenyl)-5-[1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-3a,4,5,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=CC(C2CC(=O)N(c3ccccc3C)C2=O)CC2C(=O)N(c3ccccc3C)C(=O)C12
InChIInChI=1S/C27H26N2O4/c1-15-8-4-6-10-21(15)28-23(30)14-19(25(28)31)18-12-17(3)24-20(13-18)26(32)29(27(24)33)22-11-7-5-9-16(22)2/h4-12,18-20,24H,13-14H2,1-3H3
InChIKeyJQRMVDOOOSTCBW-UHFFFAOYSA-N
XLogP3.95
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-(2-methylphenyl)-5-[1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 7-methyl-2-(2-methylphenyl)-5-[1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-3a,4,5,7a-tetrahydroisoindole-1,3-dione (CID 5126002) is 7-methyl-2-(2-methylphenyl)-5-[1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-3a,4,5,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 7-methyl-2-(2-methylphenyl)-5-[1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 7-methyl-2-(2-methylphenyl)-5-[1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-3a,4,5,7a-tetrahydroisoindole-1,3-dione is CC1=CC(C2CC(=O)N(c3ccccc3C)C2=O)CC2C(=O)N(c3ccccc3C)C(=O)C12.
What is the InChIKey of 7-methyl-2-(2-methylphenyl)-5-[1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is JQRMVDOOOSTCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4/c1-15-8-4-6-10-21(15)28-23(30)14-19(25(28)31)18-12-17(3)24-20(13-18)26(32)29(27(24)33)22-11-7-5-9-16(22)2/h4-12,18-20,24H,13-14H2,1-3H3.
What are the key properties of 7-methyl-2-(2-methylphenyl)-5-[1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
7-methyl-2-(2-methylphenyl)-5-[1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-3a,4,5,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 442.52 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-(2-methylphenyl)-5-[1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-3a,4,5,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 5126002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).