4-(2-hydroxy-5-methoxyphenyl)but-3-en-2-one

C11H12O3 — CID 67020173

IUPAC4-(2-hydroxy-5-methoxyphenyl)but-3-en-2-one
SMILESCOc1ccc(O)c(C=CC(C)=O)c1
InChIInChI=1S/C11H12O3/c1-8(12)3-4-9-7-10(14-2)5-6-11(9)13/h3-7,13H,1-2H3
InChIKeyJLLCHCSFSHOAQQ-UHFFFAOYSA-N
MW192.21 g/mol
LogP2.00
Rot. Bonds3

About 4-(2-hydroxy-5-methoxyphenyl)but-3-en-2-one

4-(2-hydroxy-5-methoxyphenyl)but-3-en-2-one (PubChem CID 67020173) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is 4-(2-hydroxy-5-methoxyphenyl)but-3-en-2-one.

Molecular Properties

Compound Name4-(2-hydroxy-5-methoxyphenyl)but-3-en-2-one
PubChem CID67020173
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name4-(2-hydroxy-5-methoxyphenyl)but-3-en-2-one
SMILESCOc1ccc(O)c(C=CC(C)=O)c1
InChIInChI=1S/C11H12O3/c1-8(12)3-4-9-7-10(14-2)5-6-11(9)13/h3-7,13H,1-2H3
InChIKeyJLLCHCSFSHOAQQ-UHFFFAOYSA-N
XLogP2.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(2-hydroxy-5-methoxyphenyl)but-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

Related Compounds

(E)-3-(2-hydroxy-5-methoxyphenyl)prop-2-enamide
CID 55266805
ethyl (E)-3-(2-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 12536283
ethyl 3-(2-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 85440976
butyl 3-(2-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 70069057
(E)-4-[2-(hydroxymethyl)-4-methoxyphenyl]but-3-en-2-one
CID 157487353
S-[3-(2-hydroxy-5-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169457045
(1E,4E)-1-(2-hydroxy-5-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one
CID 118731497
(E)-3-(2-hydroxy-5-methoxyphenyl)-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 162624464
2-(3-hydroxyprop-1-enyl)-4-methoxyphenol
CID 169453185
(E)-4-(2-hydroxyphenyl)but-3-en-2-one
CID 5356585
(Z)-4-(2-hydroxy-5-nitrophenyl)but-3-en-2-one
CID 92531331
(1E,4E)-1,5-bis(2-bromo-5-methoxyphenyl)penta-1,4-dien-3-one
CID 85469362

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxy-5-methoxyphenyl)but-3-en-2-one?
The IUPAC name of 4-(2-hydroxy-5-methoxyphenyl)but-3-en-2-one (CID 67020173) is 4-(2-hydroxy-5-methoxyphenyl)but-3-en-2-one.
What is the SMILES notation for 4-(2-hydroxy-5-methoxyphenyl)but-3-en-2-one?
The canonical SMILES for 4-(2-hydroxy-5-methoxyphenyl)but-3-en-2-one is COc1ccc(O)c(C=CC(C)=O)c1.
What is the InChIKey of 4-(2-hydroxy-5-methoxyphenyl)but-3-en-2-one?
The InChIKey is JLLCHCSFSHOAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3/c1-8(12)3-4-9-7-10(14-2)5-6-11(9)13/h3-7,13H,1-2H3.
What are the key properties of 4-(2-hydroxy-5-methoxyphenyl)but-3-en-2-one?
4-(2-hydroxy-5-methoxyphenyl)but-3-en-2-one has a molecular weight of 192.21 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxy-5-methoxyphenyl)but-3-en-2-one is sourced from PubChem (CID 67020173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).