(E)-3-[1,3-dihydroxy-2-[(4-methylphenyl)methyl]isoindol-5-yl]-N-oxoprop-2-enamide

C19H16N2O4 — CID 135906532

IUPAC(E)-3-[1,3-dihydroxy-2-[(4-methylphenyl)methyl]isoindol-5-yl]-N-oxoprop-2-enamide
SMILESCc1ccc(Cn2c(O)c3ccc(/C=C/C(=O)N=O)cc3c2O)cc1
InChIInChI=1S/C19H16N2O4/c1-12-2-4-14(5-3-12)11-21-18(23)15-8-6-13(7-9-17(22)20-25)10-16(15)19(21)24/h2-10,23-24H,11H2,1H3/b9-7+
InChIKeyWEIFWIQVRWCOMI-VQHVLOKHSA-N
MW336.35 g/mol
LogP3.72
Rot. Bonds4

About (E)-3-[1,3-dihydroxy-2-[(4-methylphenyl)methyl]isoindol-5-yl]-N-oxoprop-2-enamide

(E)-3-[1,3-dihydroxy-2-[(4-methylphenyl)methyl]isoindol-5-yl]-N-oxoprop-2-enamide (PubChem CID 135906532) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is (E)-3-[1,3-dihydroxy-2-[(4-methylphenyl)methyl]isoindol-5-yl]-N-oxoprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1,3-dihydroxy-2-[(4-methylphenyl)methyl]isoindol-5-yl]-N-oxoprop-2-enamide
PubChem CID135906532
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Name(E)-3-[1,3-dihydroxy-2-[(4-methylphenyl)methyl]isoindol-5-yl]-N-oxoprop-2-enamide
SMILESCc1ccc(Cn2c(O)c3ccc(/C=C/C(=O)N=O)cc3c2O)cc1
InChIInChI=1S/C19H16N2O4/c1-12-2-4-14(5-3-12)11-21-18(23)15-8-6-13(7-9-17(22)20-25)10-16(15)19(21)24/h2-10,23-24H,11H2,1H3/b9-7+
InChIKeyWEIFWIQVRWCOMI-VQHVLOKHSA-N
XLogP3.72
TPSA91.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.72
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-[(4-methylphenyl)methyl]isoindol-5-yl]-N-oxoprop-2-enamide?
The IUPAC name of (E)-3-[1,3-dihydroxy-2-[(4-methylphenyl)methyl]isoindol-5-yl]-N-oxoprop-2-enamide (CID 135906532) is (E)-3-[1,3-dihydroxy-2-[(4-methylphenyl)methyl]isoindol-5-yl]-N-oxoprop-2-enamide.
What is the SMILES notation for (E)-3-[1,3-dihydroxy-2-[(4-methylphenyl)methyl]isoindol-5-yl]-N-oxoprop-2-enamide?
The canonical SMILES for (E)-3-[1,3-dihydroxy-2-[(4-methylphenyl)methyl]isoindol-5-yl]-N-oxoprop-2-enamide is Cc1ccc(Cn2c(O)c3ccc(/C=C/C(=O)N=O)cc3c2O)cc1.
What is the InChIKey of (E)-3-[1,3-dihydroxy-2-[(4-methylphenyl)methyl]isoindol-5-yl]-N-oxoprop-2-enamide?
The InChIKey is WEIFWIQVRWCOMI-VQHVLOKHSA-N. The full InChI is InChI=1S/C19H16N2O4/c1-12-2-4-14(5-3-12)11-21-18(23)15-8-6-13(7-9-17(22)20-25)10-16(15)19(21)24/h2-10,23-24H,11H2,1H3/b9-7+.
What are the key properties of (E)-3-[1,3-dihydroxy-2-[(4-methylphenyl)methyl]isoindol-5-yl]-N-oxoprop-2-enamide?
(E)-3-[1,3-dihydroxy-2-[(4-methylphenyl)methyl]isoindol-5-yl]-N-oxoprop-2-enamide has a molecular weight of 336.35 g/mol, XLogP of 3.72, 4 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-[(4-methylphenyl)methyl]isoindol-5-yl]-N-oxoprop-2-enamide is sourced from PubChem (CID 135906532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).