5-[[4-[2-[4-[(1,3-dioxo-2-propan-2-ylisoindol-5-yl)methyl]phenyl]propan-2-yl]phenyl]methyl]-2-propan-2-ylisoindole-1,3-dione

C39H38N2O4 — CID 90193913

IUPAC5-[[4-[2-[4-[(1,3-dioxo-2-propan-2-ylisoindol-5-yl)methyl]phenyl]propan-2-yl]phenyl]methyl]-2-propan-2-ylisoindole-1,3-dione
SMILESCC(C)N1C(=O)c2ccc(Cc3ccc(C(C)(C)c4ccc(Cc5ccc6c(c5)C(=O)N(C(C)C)C6=O)cc4)cc3)cc2C1=O
InChIInChI=1S/C39H38N2O4/c1-23(2)40-35(42)31-17-11-27(21-33(31)37(40)44)19-25-7-13-29(14-8-25)39(5,6)30-15-9-26(10-16-30)20-28-12-18-32-34(22-28)38(45)41(24(3)4)36(32)43/h7-18,21-24H,19-20H2,1-6H3
InChIKeyQRMGWBIYHLBZDZ-UHFFFAOYSA-N
MW598.74 g/mol
LogP7.20
Rot. Bonds8

About 5-[[4-[2-[4-[(1,3-dioxo-2-propan-2-ylisoindol-5-yl)methyl]phenyl]propan-2-yl]phenyl]methyl]-2-propan-2-ylisoindole-1,3-dione

5-[[4-[2-[4-[(1,3-dioxo-2-propan-2-ylisoindol-5-yl)methyl]phenyl]propan-2-yl]phenyl]methyl]-2-propan-2-ylisoindole-1,3-dione (PubChem CID 90193913) has the molecular formula C39H38N2O4 and a molecular weight of 598.74 g/mol. Its IUPAC name is 5-[[4-[2-[4-[(1,3-dioxo-2-propan-2-ylisoindol-5-yl)methyl]phenyl]propan-2-yl]phenyl]methyl]-2-propan-2-ylisoindole-1,3-dione.

Molecular Properties

Compound Name5-[[4-[2-[4-[(1,3-dioxo-2-propan-2-ylisoindol-5-yl)methyl]phenyl]propan-2-yl]phenyl]methyl]-2-propan-2-ylisoindole-1,3-dione
PubChem CID90193913
Molecular FormulaC39H38N2O4
Molecular Weight598.74 g/mol
Exact Mass598.28
IUPAC Name5-[[4-[2-[4-[(1,3-dioxo-2-propan-2-ylisoindol-5-yl)methyl]phenyl]propan-2-yl]phenyl]methyl]-2-propan-2-ylisoindole-1,3-dione
SMILESCC(C)N1C(=O)c2ccc(Cc3ccc(C(C)(C)c4ccc(Cc5ccc6c(c5)C(=O)N(C(C)C)C6=O)cc4)cc3)cc2C1=O
InChIInChI=1S/C39H38N2O4/c1-23(2)40-35(42)31-17-11-27(21-33(31)37(40)44)19-25-7-13-29(14-8-25)39(5,6)30-15-9-26(10-16-30)20-28-12-18-32-34(22-28)38(45)41(24(3)4)36(32)43/h7-18,21-24H,19-20H2,1-6H3
InChIKeyQRMGWBIYHLBZDZ-UHFFFAOYSA-N
XLogP7.20
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.74
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[[4-[2-[4-[(1,3-dioxo-2-propan-2-ylisoindol-5-yl)methyl]phenyl]propan-2-yl]phenyl]methyl]-2-propan-2-ylisoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-[4-[(1,3-dioxo-2-propan-2-ylisoindol-5-yl)methyl]phenyl]propan-2-yl]phenyl]methyl]-2-propan-2-ylisoindole-1,3-dione?
The IUPAC name of 5-[[4-[2-[4-[(1,3-dioxo-2-propan-2-ylisoindol-5-yl)methyl]phenyl]propan-2-yl]phenyl]methyl]-2-propan-2-ylisoindole-1,3-dione (CID 90193913) is 5-[[4-[2-[4-[(1,3-dioxo-2-propan-2-ylisoindol-5-yl)methyl]phenyl]propan-2-yl]phenyl]methyl]-2-propan-2-ylisoindole-1,3-dione.
What is the SMILES notation for 5-[[4-[2-[4-[(1,3-dioxo-2-propan-2-ylisoindol-5-yl)methyl]phenyl]propan-2-yl]phenyl]methyl]-2-propan-2-ylisoindole-1,3-dione?
The canonical SMILES for 5-[[4-[2-[4-[(1,3-dioxo-2-propan-2-ylisoindol-5-yl)methyl]phenyl]propan-2-yl]phenyl]methyl]-2-propan-2-ylisoindole-1,3-dione is CC(C)N1C(=O)c2ccc(Cc3ccc(C(C)(C)c4ccc(Cc5ccc6c(c5)C(=O)N(C(C)C)C6=O)cc4)cc3)cc2C1=O.
What is the InChIKey of 5-[[4-[2-[4-[(1,3-dioxo-2-propan-2-ylisoindol-5-yl)methyl]phenyl]propan-2-yl]phenyl]methyl]-2-propan-2-ylisoindole-1,3-dione?
The InChIKey is QRMGWBIYHLBZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38N2O4/c1-23(2)40-35(42)31-17-11-27(21-33(31)37(40)44)19-25-7-13-29(14-8-25)39(5,6)30-15-9-26(10-16-30)20-28-12-18-32-34(22-28)38(45)41(24(3)4)36(32)43/h7-18,21-24H,19-20H2,1-6H3.
What are the key properties of 5-[[4-[2-[4-[(1,3-dioxo-2-propan-2-ylisoindol-5-yl)methyl]phenyl]propan-2-yl]phenyl]methyl]-2-propan-2-ylisoindole-1,3-dione?
5-[[4-[2-[4-[(1,3-dioxo-2-propan-2-ylisoindol-5-yl)methyl]phenyl]propan-2-yl]phenyl]methyl]-2-propan-2-ylisoindole-1,3-dione has a molecular weight of 598.74 g/mol, XLogP of 7.20, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-[4-[(1,3-dioxo-2-propan-2-ylisoindol-5-yl)methyl]phenyl]propan-2-yl]phenyl]methyl]-2-propan-2-ylisoindole-1,3-dione is sourced from PubChem (CID 90193913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).