5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-(2-methyl-3-phenylphenyl)isoindole-1,3-dione

C25H24N2O4 — CID 156771392

IUPAC5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-(2-methyl-3-phenylphenyl)isoindole-1,3-dione
SMILESCOc1cc2c(cc1CNCCO)C(=O)N(c1cccc(-c3ccccc3)c1C)C2=O
InChIInChI=1S/C25H24N2O4/c1-16-19(17-7-4-3-5-8-17)9-6-10-22(16)27-24(29)20-13-18(15-26-11-12-28)23(31-2)14-21(20)25(27)30/h3-10,13-14,26,28H,11-12,15H2,1-2H3
InChIKeyKHBBFJBCQWWIFX-UHFFFAOYSA-N
MW416.48 g/mol
LogP3.55
Rot. Bonds7

About 5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-(2-methyl-3-phenylphenyl)isoindole-1,3-dione

5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-(2-methyl-3-phenylphenyl)isoindole-1,3-dione (PubChem CID 156771392) has the molecular formula C25H24N2O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is 5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-(2-methyl-3-phenylphenyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-(2-methyl-3-phenylphenyl)isoindole-1,3-dione
PubChem CID156771392
Molecular FormulaC25H24N2O4
Molecular Weight416.48 g/mol
Exact Mass416.17
IUPAC Name5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-(2-methyl-3-phenylphenyl)isoindole-1,3-dione
SMILESCOc1cc2c(cc1CNCCO)C(=O)N(c1cccc(-c3ccccc3)c1C)C2=O
InChIInChI=1S/C25H24N2O4/c1-16-19(17-7-4-3-5-8-17)9-6-10-22(16)27-24(29)20-13-18(15-26-11-12-28)23(31-2)14-21(20)25(27)30/h3-10,13-14,26,28H,11-12,15H2,1-2H3
InChIKeyKHBBFJBCQWWIFX-UHFFFAOYSA-N
XLogP3.55
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-(2-methyl-3-phenylphenyl)isoindole-1,3-dione?
The IUPAC name of 5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-(2-methyl-3-phenylphenyl)isoindole-1,3-dione (CID 156771392) is 5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-(2-methyl-3-phenylphenyl)isoindole-1,3-dione.
What is the SMILES notation for 5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-(2-methyl-3-phenylphenyl)isoindole-1,3-dione?
The canonical SMILES for 5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-(2-methyl-3-phenylphenyl)isoindole-1,3-dione is COc1cc2c(cc1CNCCO)C(=O)N(c1cccc(-c3ccccc3)c1C)C2=O.
What is the InChIKey of 5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-(2-methyl-3-phenylphenyl)isoindole-1,3-dione?
The InChIKey is KHBBFJBCQWWIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4/c1-16-19(17-7-4-3-5-8-17)9-6-10-22(16)27-24(29)20-13-18(15-26-11-12-28)23(31-2)14-21(20)25(27)30/h3-10,13-14,26,28H,11-12,15H2,1-2H3.
What are the key properties of 5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-(2-methyl-3-phenylphenyl)isoindole-1,3-dione?
5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-(2-methyl-3-phenylphenyl)isoindole-1,3-dione has a molecular weight of 416.48 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-(2-methyl-3-phenylphenyl)isoindole-1,3-dione is sourced from PubChem (CID 156771392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).