(E)-3-(2-benzyl-1,3-dihydroxyisoindol-5-yl)-N-oxoprop-2-enamide

C18H14N2O4 — CID 135424818

IUPAC(E)-3-(2-benzyl-1,3-dihydroxyisoindol-5-yl)-N-oxoprop-2-enamide
SMILESO=NC(=O)/C=C/c1ccc2c(O)n(Cc3ccccc3)c(O)c2c1
InChIInChI=1S/C18H14N2O4/c21-16(19-24)9-7-12-6-8-14-15(10-12)18(23)20(17(14)22)11-13-4-2-1-3-5-13/h1-10,22-23H,11H2/b9-7+
InChIKeyCTLWCHYRCGMALV-VQHVLOKHSA-N
MW322.32 g/mol
LogP3.41
Rot. Bonds4

About (E)-3-(2-benzyl-1,3-dihydroxyisoindol-5-yl)-N-oxoprop-2-enamide

(E)-3-(2-benzyl-1,3-dihydroxyisoindol-5-yl)-N-oxoprop-2-enamide (PubChem CID 135424818) has the molecular formula C18H14N2O4 and a molecular weight of 322.32 g/mol. Its IUPAC name is (E)-3-(2-benzyl-1,3-dihydroxyisoindol-5-yl)-N-oxoprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-benzyl-1,3-dihydroxyisoindol-5-yl)-N-oxoprop-2-enamide
PubChem CID135424818
Molecular FormulaC18H14N2O4
Molecular Weight322.32 g/mol
Exact Mass322.10
IUPAC Name(E)-3-(2-benzyl-1,3-dihydroxyisoindol-5-yl)-N-oxoprop-2-enamide
SMILESO=NC(=O)/C=C/c1ccc2c(O)n(Cc3ccccc3)c(O)c2c1
InChIInChI=1S/C18H14N2O4/c21-16(19-24)9-7-12-6-8-14-15(10-12)18(23)20(17(14)22)11-13-4-2-1-3-5-13/h1-10,22-23H,11H2/b9-7+
InChIKeyCTLWCHYRCGMALV-VQHVLOKHSA-N
XLogP3.41
TPSA91.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 53.41
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-benzyl-1,3-dihydroxyisoindol-5-yl)-N-oxoprop-2-enamide?
The IUPAC name of (E)-3-(2-benzyl-1,3-dihydroxyisoindol-5-yl)-N-oxoprop-2-enamide (CID 135424818) is (E)-3-(2-benzyl-1,3-dihydroxyisoindol-5-yl)-N-oxoprop-2-enamide.
What is the SMILES notation for (E)-3-(2-benzyl-1,3-dihydroxyisoindol-5-yl)-N-oxoprop-2-enamide?
The canonical SMILES for (E)-3-(2-benzyl-1,3-dihydroxyisoindol-5-yl)-N-oxoprop-2-enamide is O=NC(=O)/C=C/c1ccc2c(O)n(Cc3ccccc3)c(O)c2c1.
What is the InChIKey of (E)-3-(2-benzyl-1,3-dihydroxyisoindol-5-yl)-N-oxoprop-2-enamide?
The InChIKey is CTLWCHYRCGMALV-VQHVLOKHSA-N. The full InChI is InChI=1S/C18H14N2O4/c21-16(19-24)9-7-12-6-8-14-15(10-12)18(23)20(17(14)22)11-13-4-2-1-3-5-13/h1-10,22-23H,11H2/b9-7+.
What are the key properties of (E)-3-(2-benzyl-1,3-dihydroxyisoindol-5-yl)-N-oxoprop-2-enamide?
(E)-3-(2-benzyl-1,3-dihydroxyisoindol-5-yl)-N-oxoprop-2-enamide has a molecular weight of 322.32 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-benzyl-1,3-dihydroxyisoindol-5-yl)-N-oxoprop-2-enamide is sourced from PubChem (CID 135424818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).