(E)-3-[1,3-dihydroxy-2-(2-phenylethyl)isoindol-5-yl]-N-oxoprop-2-enamide

C19H16N2O4 — CID 135906531

IUPAC(E)-3-[1,3-dihydroxy-2-(2-phenylethyl)isoindol-5-yl]-N-oxoprop-2-enamide
SMILESO=NC(=O)/C=C/c1ccc2c(O)n(CCc3ccccc3)c(O)c2c1
InChIInChI=1S/C19H16N2O4/c22-17(20-25)9-7-14-6-8-15-16(12-14)19(24)21(18(15)23)11-10-13-4-2-1-3-5-13/h1-9,12,23-24H,10-11H2/b9-7+
InChIKeyKSNPTDWDIMSZAB-VQHVLOKHSA-N
MW336.35 g/mol
LogP3.60
Rot. Bonds5

About (E)-3-[1,3-dihydroxy-2-(2-phenylethyl)isoindol-5-yl]-N-oxoprop-2-enamide

(E)-3-[1,3-dihydroxy-2-(2-phenylethyl)isoindol-5-yl]-N-oxoprop-2-enamide (PubChem CID 135906531) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is (E)-3-[1,3-dihydroxy-2-(2-phenylethyl)isoindol-5-yl]-N-oxoprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1,3-dihydroxy-2-(2-phenylethyl)isoindol-5-yl]-N-oxoprop-2-enamide
PubChem CID135906531
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Name(E)-3-[1,3-dihydroxy-2-(2-phenylethyl)isoindol-5-yl]-N-oxoprop-2-enamide
SMILESO=NC(=O)/C=C/c1ccc2c(O)n(CCc3ccccc3)c(O)c2c1
InChIInChI=1S/C19H16N2O4/c22-17(20-25)9-7-14-6-8-15-16(12-14)19(24)21(18(15)23)11-10-13-4-2-1-3-5-13/h1-9,12,23-24H,10-11H2/b9-7+
InChIKeyKSNPTDWDIMSZAB-VQHVLOKHSA-N
XLogP3.60
TPSA91.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.60
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-[1,3-dihydroxy-2-(2-phenylethyl)isoindol-5-yl]-N-oxoprop-2-enamide?
The IUPAC name of (E)-3-[1,3-dihydroxy-2-(2-phenylethyl)isoindol-5-yl]-N-oxoprop-2-enamide (CID 135906531) is (E)-3-[1,3-dihydroxy-2-(2-phenylethyl)isoindol-5-yl]-N-oxoprop-2-enamide.
What is the SMILES notation for (E)-3-[1,3-dihydroxy-2-(2-phenylethyl)isoindol-5-yl]-N-oxoprop-2-enamide?
The canonical SMILES for (E)-3-[1,3-dihydroxy-2-(2-phenylethyl)isoindol-5-yl]-N-oxoprop-2-enamide is O=NC(=O)/C=C/c1ccc2c(O)n(CCc3ccccc3)c(O)c2c1.
What is the InChIKey of (E)-3-[1,3-dihydroxy-2-(2-phenylethyl)isoindol-5-yl]-N-oxoprop-2-enamide?
The InChIKey is KSNPTDWDIMSZAB-VQHVLOKHSA-N. The full InChI is InChI=1S/C19H16N2O4/c22-17(20-25)9-7-14-6-8-15-16(12-14)19(24)21(18(15)23)11-10-13-4-2-1-3-5-13/h1-9,12,23-24H,10-11H2/b9-7+.
What are the key properties of (E)-3-[1,3-dihydroxy-2-(2-phenylethyl)isoindol-5-yl]-N-oxoprop-2-enamide?
(E)-3-[1,3-dihydroxy-2-(2-phenylethyl)isoindol-5-yl]-N-oxoprop-2-enamide has a molecular weight of 336.35 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1,3-dihydroxy-2-(2-phenylethyl)isoindol-5-yl]-N-oxoprop-2-enamide is sourced from PubChem (CID 135906531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).