ethyl 4-hydroxy-4-(4-methoxyphenyl)but-2-ynoate

C13H14O4 — CID 11149002

IUPACethyl 4-hydroxy-4-(4-methoxyphenyl)but-2-ynoate
SMILESCCOC(=O)C#CC(O)c1ccc(OC)cc1
InChIInChI=1S/C13H14O4/c1-3-17-13(15)9-8-12(14)10-4-6-11(16-2)7-5-10/h4-7,12,14H,3H2,1-2H3
InChIKeyXQKYEFCBZFNJIO-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.30
Rot. Bonds3

About ethyl 4-hydroxy-4-(4-methoxyphenyl)but-2-ynoate

ethyl 4-hydroxy-4-(4-methoxyphenyl)but-2-ynoate (PubChem CID 11149002) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is ethyl 4-hydroxy-4-(4-methoxyphenyl)but-2-ynoate.

Molecular Properties

Compound Nameethyl 4-hydroxy-4-(4-methoxyphenyl)but-2-ynoate
PubChem CID11149002
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Nameethyl 4-hydroxy-4-(4-methoxyphenyl)but-2-ynoate
SMILESCCOC(=O)C#CC(O)c1ccc(OC)cc1
InChIInChI=1S/C13H14O4/c1-3-17-13(15)9-8-12(14)10-4-6-11(16-2)7-5-10/h4-7,12,14H,3H2,1-2H3
InChIKeyXQKYEFCBZFNJIO-UHFFFAOYSA-N
XLogP1.30
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl 4-hydroxy-4-(4-methoxyphenyl)but-2-ynoate 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

methyl (4R)-4-hydroxy-4-(4-methoxyphenyl)but-2-ynoate
CID 25259228
tetraethyl (2R,3S)-2,3-bis(4-methoxyphenyl)butane-1,1,4,4-tetracarboxylate
CID 10602909
ethyl 2-(4-methoxyphenyl)-3-methylbutanoate
CID 62395214
(1S)-1-(4-methoxyphenyl)hept-2-yn-1-ol
CID 101224445
ethyl 2-[hydroxy-(4-methoxyphenyl)methyl]prop-2-enoate
CID 11447702
diethyl 2-methylpropanedioate;1,4-dimethoxybenzene
CID 174542706
ethyl 3-[4-(1-hydroxyethyl)phenyl]prop-2-ynoate
CID 122647633
ethyl (2R,3R)-2-amino-3-(4-methoxyphenyl)butanoate;ethyl (2S,3S)-2-amino-3-(4-methoxyphenyl)butanoate
CID 170905939
ethyl acetate;4-methoxybenzoic acid
CID 158342660
ethyl (3R)-3-amino-2-fluoro-3-(4-methoxyphenyl)propanoate;hydrochloride
CID 171239902
ethyl 3-(2-amino-4-methoxyphenyl)prop-2-ynoate
CID 165458923
(1R)-1-(4-methoxyphenyl)-3-(4-propylphenyl)prop-2-yn-1-ol
CID 102125831

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-4-(4-methoxyphenyl)but-2-ynoate?
The IUPAC name of ethyl 4-hydroxy-4-(4-methoxyphenyl)but-2-ynoate (CID 11149002) is ethyl 4-hydroxy-4-(4-methoxyphenyl)but-2-ynoate.
What is the SMILES notation for ethyl 4-hydroxy-4-(4-methoxyphenyl)but-2-ynoate?
The canonical SMILES for ethyl 4-hydroxy-4-(4-methoxyphenyl)but-2-ynoate is CCOC(=O)C#CC(O)c1ccc(OC)cc1.
What is the InChIKey of ethyl 4-hydroxy-4-(4-methoxyphenyl)but-2-ynoate?
The InChIKey is XQKYEFCBZFNJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-3-17-13(15)9-8-12(14)10-4-6-11(16-2)7-5-10/h4-7,12,14H,3H2,1-2H3.
What are the key properties of ethyl 4-hydroxy-4-(4-methoxyphenyl)but-2-ynoate?
ethyl 4-hydroxy-4-(4-methoxyphenyl)but-2-ynoate has a molecular weight of 234.25 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-4-(4-methoxyphenyl)but-2-ynoate is sourced from PubChem (CID 11149002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).