(E)-4-hydroxy-3-(naphthalen-2-yliminomethyl)pent-3-en-2-one

C16H15NO2 — CID 137203178

IUPAC(E)-4-hydroxy-3-(naphthalen-2-yliminomethyl)pent-3-en-2-one
SMILESCC(=O)C(/C=N/c1ccc2ccccc2c1)=C(\C)O
InChIInChI=1S/C16H15NO2/c1-11(18)16(12(2)19)10-17-15-8-7-13-5-3-4-6-14(13)9-15/h3-10,18H,1-2H3/b16-11+,17-10+
InChIKeyJHJLZBUPKVTCLI-XAXODXSJSA-N
MW253.30 g/mol
LogP3.96
Rot. Bonds3

About (E)-4-hydroxy-3-(naphthalen-2-yliminomethyl)pent-3-en-2-one

(E)-4-hydroxy-3-(naphthalen-2-yliminomethyl)pent-3-en-2-one (PubChem CID 137203178) has the molecular formula C16H15NO2 and a molecular weight of 253.30 g/mol. Its IUPAC name is (E)-4-hydroxy-3-(naphthalen-2-yliminomethyl)pent-3-en-2-one.

Molecular Properties

Compound Name(E)-4-hydroxy-3-(naphthalen-2-yliminomethyl)pent-3-en-2-one
PubChem CID137203178
Molecular FormulaC16H15NO2
Molecular Weight253.30 g/mol
Exact Mass253.11
IUPAC Name(E)-4-hydroxy-3-(naphthalen-2-yliminomethyl)pent-3-en-2-one
SMILESCC(=O)C(/C=N/c1ccc2ccccc2c1)=C(\C)O
InChIInChI=1S/C16H15NO2/c1-11(18)16(12(2)19)10-17-15-8-7-13-5-3-4-6-14(13)9-15/h3-10,18H,1-2H3/b16-11+,17-10+
InChIKeyJHJLZBUPKVTCLI-XAXODXSJSA-N
XLogP3.96
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-hydroxy-3-(naphthalen-2-yliminomethyl)pent-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-4-hydroxy-3-(naphthalen-2-yliminomethyl)pent-3-en-2-one?
The IUPAC name of (E)-4-hydroxy-3-(naphthalen-2-yliminomethyl)pent-3-en-2-one (CID 137203178) is (E)-4-hydroxy-3-(naphthalen-2-yliminomethyl)pent-3-en-2-one.
What is the SMILES notation for (E)-4-hydroxy-3-(naphthalen-2-yliminomethyl)pent-3-en-2-one?
The canonical SMILES for (E)-4-hydroxy-3-(naphthalen-2-yliminomethyl)pent-3-en-2-one is CC(=O)C(/C=N/c1ccc2ccccc2c1)=C(\C)O.
What is the InChIKey of (E)-4-hydroxy-3-(naphthalen-2-yliminomethyl)pent-3-en-2-one?
The InChIKey is JHJLZBUPKVTCLI-XAXODXSJSA-N. The full InChI is InChI=1S/C16H15NO2/c1-11(18)16(12(2)19)10-17-15-8-7-13-5-3-4-6-14(13)9-15/h3-10,18H,1-2H3/b16-11+,17-10+.
What are the key properties of (E)-4-hydroxy-3-(naphthalen-2-yliminomethyl)pent-3-en-2-one?
(E)-4-hydroxy-3-(naphthalen-2-yliminomethyl)pent-3-en-2-one has a molecular weight of 253.30 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-hydroxy-3-(naphthalen-2-yliminomethyl)pent-3-en-2-one is sourced from PubChem (CID 137203178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).