(E)-3-[2-(2,2-diphenylethyl)-1,3-dihydroxyisoindol-5-yl]-N-oxoprop-2-enamide

C25H20N2O4 — CID 135906526

IUPAC(E)-3-[2-(2,2-diphenylethyl)-1,3-dihydroxyisoindol-5-yl]-N-oxoprop-2-enamide
SMILESO=NC(=O)/C=C/c1ccc2c(O)n(CC(c3ccccc3)c3ccccc3)c(O)c2c1
InChIInChI=1S/C25H20N2O4/c28-23(26-31)14-12-17-11-13-20-21(15-17)25(30)27(24(20)29)16-22(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-15,22,29-30H,16H2/b14-12+
InChIKeyKXWQURKMBJUZED-WYMLVPIESA-N
MW412.45 g/mol
LogP5.19
Rot. Bonds6

About (E)-3-[2-(2,2-diphenylethyl)-1,3-dihydroxyisoindol-5-yl]-N-oxoprop-2-enamide

(E)-3-[2-(2,2-diphenylethyl)-1,3-dihydroxyisoindol-5-yl]-N-oxoprop-2-enamide (PubChem CID 135906526) has the molecular formula C25H20N2O4 and a molecular weight of 412.45 g/mol. Its IUPAC name is (E)-3-[2-(2,2-diphenylethyl)-1,3-dihydroxyisoindol-5-yl]-N-oxoprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(2,2-diphenylethyl)-1,3-dihydroxyisoindol-5-yl]-N-oxoprop-2-enamide
PubChem CID135906526
Molecular FormulaC25H20N2O4
Molecular Weight412.45 g/mol
Exact Mass412.14
IUPAC Name(E)-3-[2-(2,2-diphenylethyl)-1,3-dihydroxyisoindol-5-yl]-N-oxoprop-2-enamide
SMILESO=NC(=O)/C=C/c1ccc2c(O)n(CC(c3ccccc3)c3ccccc3)c(O)c2c1
InChIInChI=1S/C25H20N2O4/c28-23(26-31)14-12-17-11-13-20-21(15-17)25(30)27(24(20)29)16-22(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-15,22,29-30H,16H2/b14-12+
InChIKeyKXWQURKMBJUZED-WYMLVPIESA-N
XLogP5.19
TPSA91.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.45
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(2,2-diphenylethyl)-1,3-dihydroxyisoindol-5-yl]-N-oxoprop-2-enamide?
The IUPAC name of (E)-3-[2-(2,2-diphenylethyl)-1,3-dihydroxyisoindol-5-yl]-N-oxoprop-2-enamide (CID 135906526) is (E)-3-[2-(2,2-diphenylethyl)-1,3-dihydroxyisoindol-5-yl]-N-oxoprop-2-enamide.
What is the SMILES notation for (E)-3-[2-(2,2-diphenylethyl)-1,3-dihydroxyisoindol-5-yl]-N-oxoprop-2-enamide?
The canonical SMILES for (E)-3-[2-(2,2-diphenylethyl)-1,3-dihydroxyisoindol-5-yl]-N-oxoprop-2-enamide is O=NC(=O)/C=C/c1ccc2c(O)n(CC(c3ccccc3)c3ccccc3)c(O)c2c1.
What is the InChIKey of (E)-3-[2-(2,2-diphenylethyl)-1,3-dihydroxyisoindol-5-yl]-N-oxoprop-2-enamide?
The InChIKey is KXWQURKMBJUZED-WYMLVPIESA-N. The full InChI is InChI=1S/C25H20N2O4/c28-23(26-31)14-12-17-11-13-20-21(15-17)25(30)27(24(20)29)16-22(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-15,22,29-30H,16H2/b14-12+.
What are the key properties of (E)-3-[2-(2,2-diphenylethyl)-1,3-dihydroxyisoindol-5-yl]-N-oxoprop-2-enamide?
(E)-3-[2-(2,2-diphenylethyl)-1,3-dihydroxyisoindol-5-yl]-N-oxoprop-2-enamide has a molecular weight of 412.45 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(2,2-diphenylethyl)-1,3-dihydroxyisoindol-5-yl]-N-oxoprop-2-enamide is sourced from PubChem (CID 135906526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).