ethane;5-(1-methylidene-3-oxo-2-propan-2-ylisoindol-5-yl)-2-[3-methyl-4-(2-methyl-4-propan-2-ylphenyl)phenyl]isoindole-1,3-dione

C39H40N2O3 — CID 176936416

IUPACethane;5-(1-methylidene-3-oxo-2-propan-2-ylisoindol-5-yl)-2-[3-methyl-4-(2-methyl-4-propan-2-ylphenyl)phenyl]isoindole-1,3-dione
SMILESC=C1c2ccc(-c3ccc4c(c3)C(=O)N(c3ccc(-c5ccc(C(C)C)cc5C)c(C)c3)C4=O)cc2C(=O)N1C(C)C.CC
InChIInChI=1S/C37H34N2O3.C2H6/c1-20(2)25-8-12-29(22(5)16-25)30-15-11-28(17-23(30)6)39-35(40)32-14-10-27(19-34(32)37(39)42)26-9-13-31-24(7)38(21(3)4)36(41)33(31)18-26;1-2/h8-21H,7H2,1-6H3;1-2H3
InChIKeyCYJIEZMEEFTABF-UHFFFAOYSA-N
MW584.76 g/mol
LogP9.42
Rot. Bonds5

About ethane;5-(1-methylidene-3-oxo-2-propan-2-ylisoindol-5-yl)-2-[3-methyl-4-(2-methyl-4-propan-2-ylphenyl)phenyl]isoindole-1,3-dione

ethane;5-(1-methylidene-3-oxo-2-propan-2-ylisoindol-5-yl)-2-[3-methyl-4-(2-methyl-4-propan-2-ylphenyl)phenyl]isoindole-1,3-dione (PubChem CID 176936416) has the molecular formula C39H40N2O3 and a molecular weight of 584.76 g/mol. Its IUPAC name is ethane;5-(1-methylidene-3-oxo-2-propan-2-ylisoindol-5-yl)-2-[3-methyl-4-(2-methyl-4-propan-2-ylphenyl)phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Nameethane;5-(1-methylidene-3-oxo-2-propan-2-ylisoindol-5-yl)-2-[3-methyl-4-(2-methyl-4-propan-2-ylphenyl)phenyl]isoindole-1,3-dione
PubChem CID176936416
Molecular FormulaC39H40N2O3
Molecular Weight584.76 g/mol
Exact Mass584.30
IUPAC Nameethane;5-(1-methylidene-3-oxo-2-propan-2-ylisoindol-5-yl)-2-[3-methyl-4-(2-methyl-4-propan-2-ylphenyl)phenyl]isoindole-1,3-dione
SMILESC=C1c2ccc(-c3ccc4c(c3)C(=O)N(c3ccc(-c5ccc(C(C)C)cc5C)c(C)c3)C4=O)cc2C(=O)N1C(C)C.CC
InChIInChI=1S/C37H34N2O3.C2H6/c1-20(2)25-8-12-29(22(5)16-25)30-15-11-28(17-23(30)6)39-35(40)32-14-10-27(19-34(32)37(39)42)26-9-13-31-24(7)38(21(3)4)36(41)33(31)18-26;1-2/h8-21H,7H2,1-6H3;1-2H3
InChIKeyCYJIEZMEEFTABF-UHFFFAOYSA-N
XLogP9.42
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.76
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethane;5-(1-methylidene-3-oxo-2-propan-2-ylisoindol-5-yl)-2-[3-methyl-4-(2-methyl-4-propan-2-ylphenyl)phenyl]isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane;5-(1-methylidene-3-oxo-2-propan-2-ylisoindol-5-yl)-2-[3-methyl-4-(2-methyl-4-propan-2-ylphenyl)phenyl]isoindole-1,3-dione?
The IUPAC name of ethane;5-(1-methylidene-3-oxo-2-propan-2-ylisoindol-5-yl)-2-[3-methyl-4-(2-methyl-4-propan-2-ylphenyl)phenyl]isoindole-1,3-dione (CID 176936416) is ethane;5-(1-methylidene-3-oxo-2-propan-2-ylisoindol-5-yl)-2-[3-methyl-4-(2-methyl-4-propan-2-ylphenyl)phenyl]isoindole-1,3-dione.
What is the SMILES notation for ethane;5-(1-methylidene-3-oxo-2-propan-2-ylisoindol-5-yl)-2-[3-methyl-4-(2-methyl-4-propan-2-ylphenyl)phenyl]isoindole-1,3-dione?
The canonical SMILES for ethane;5-(1-methylidene-3-oxo-2-propan-2-ylisoindol-5-yl)-2-[3-methyl-4-(2-methyl-4-propan-2-ylphenyl)phenyl]isoindole-1,3-dione is C=C1c2ccc(-c3ccc4c(c3)C(=O)N(c3ccc(-c5ccc(C(C)C)cc5C)c(C)c3)C4=O)cc2C(=O)N1C(C)C.CC.
What is the InChIKey of ethane;5-(1-methylidene-3-oxo-2-propan-2-ylisoindol-5-yl)-2-[3-methyl-4-(2-methyl-4-propan-2-ylphenyl)phenyl]isoindole-1,3-dione?
The InChIKey is CYJIEZMEEFTABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34N2O3.C2H6/c1-20(2)25-8-12-29(22(5)16-25)30-15-11-28(17-23(30)6)39-35(40)32-14-10-27(19-34(32)37(39)42)26-9-13-31-24(7)38(21(3)4)36(41)33(31)18-26;1-2/h8-21H,7H2,1-6H3;1-2H3.
What are the key properties of ethane;5-(1-methylidene-3-oxo-2-propan-2-ylisoindol-5-yl)-2-[3-methyl-4-(2-methyl-4-propan-2-ylphenyl)phenyl]isoindole-1,3-dione?
ethane;5-(1-methylidene-3-oxo-2-propan-2-ylisoindol-5-yl)-2-[3-methyl-4-(2-methyl-4-propan-2-ylphenyl)phenyl]isoindole-1,3-dione has a molecular weight of 584.76 g/mol, XLogP of 9.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-(1-methylidene-3-oxo-2-propan-2-ylisoindol-5-yl)-2-[3-methyl-4-(2-methyl-4-propan-2-ylphenyl)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 176936416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).