methyl 4-(2-formyl-5-hydroxy-4-methoxyphenyl)but-3-ynoate

C13H12O5 — CID 170470049

IUPACmethyl 4-(2-formyl-5-hydroxy-4-methoxyphenyl)but-3-ynoate
SMILESCOC(=O)CC#Cc1cc(O)c(OC)cc1C=O
InChIInChI=1S/C13H12O5/c1-17-12-7-10(8-14)9(6-11(12)15)4-3-5-13(16)18-2/h6-8,15H,5H2,1-2H3
InChIKeyXSORQUVBVFELNH-UHFFFAOYSA-N
MW248.23 g/mol
LogP1.13
Rot. Bonds3

About methyl 4-(2-formyl-5-hydroxy-4-methoxyphenyl)but-3-ynoate

methyl 4-(2-formyl-5-hydroxy-4-methoxyphenyl)but-3-ynoate (PubChem CID 170470049) has the molecular formula C13H12O5 and a molecular weight of 248.23 g/mol. Its IUPAC name is methyl 4-(2-formyl-5-hydroxy-4-methoxyphenyl)but-3-ynoate.

Molecular Properties

Compound Namemethyl 4-(2-formyl-5-hydroxy-4-methoxyphenyl)but-3-ynoate
PubChem CID170470049
Molecular FormulaC13H12O5
Molecular Weight248.23 g/mol
Exact Mass248.07
IUPAC Namemethyl 4-(2-formyl-5-hydroxy-4-methoxyphenyl)but-3-ynoate
SMILESCOC(=O)CC#Cc1cc(O)c(OC)cc1C=O
InChIInChI=1S/C13H12O5/c1-17-12-7-10(8-14)9(6-11(12)15)4-3-5-13(16)18-2/h6-8,15H,5H2,1-2H3
InChIKeyXSORQUVBVFELNH-UHFFFAOYSA-N
XLogP1.13
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-(2-formyl-5-hydroxy-4-methoxyphenyl)but-3-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 4-(2-formyl-4,5-dimethoxyphenyl)but-3-ynoate
CID 170470334
ethyl 4-(2-formyl-5-hydroxy-4-methoxyphenyl)but-3-ynoate
CID 170471833
4-(2-formyl-4,5-dimethoxyphenyl)but-3-ynamide
CID 170473909
2-(4-bromobut-1-ynyl)-5-hydroxy-4-methoxybenzaldehyde
CID 170466660
methyl 4-(5-chloro-3-formyl-2-hydroxyphenyl)but-3-ynoate
CID 170469707
methyl 4-(2-formyl-6-hydroxyphenyl)but-3-ynoate
CID 170469314
methyl 4-(2-fluoro-3-formylphenyl)but-3-ynoate
CID 170469361
4-hydroxy-2-[(hydroxyamino)methyl]-5-methoxybenzaldehyde
CID 117286677
methyl 4-(2,4-dihydroxyphenyl)but-3-ynoate
CID 170469040
2-(4-chlorobut-1-ynyl)-4,5-dimethoxybenzaldehyde
CID 170468560
methyl 4-(3-formyl-1H-indol-4-yl)but-3-ynoate
CID 170470245
methyl 4-hydroxy-3-(4-methoxy-4-oxobut-1-ynyl)benzoate
CID 170470056

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-formyl-5-hydroxy-4-methoxyphenyl)but-3-ynoate?
The IUPAC name of methyl 4-(2-formyl-5-hydroxy-4-methoxyphenyl)but-3-ynoate (CID 170470049) is methyl 4-(2-formyl-5-hydroxy-4-methoxyphenyl)but-3-ynoate.
What is the SMILES notation for methyl 4-(2-formyl-5-hydroxy-4-methoxyphenyl)but-3-ynoate?
The canonical SMILES for methyl 4-(2-formyl-5-hydroxy-4-methoxyphenyl)but-3-ynoate is COC(=O)CC#Cc1cc(O)c(OC)cc1C=O.
What is the InChIKey of methyl 4-(2-formyl-5-hydroxy-4-methoxyphenyl)but-3-ynoate?
The InChIKey is XSORQUVBVFELNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O5/c1-17-12-7-10(8-14)9(6-11(12)15)4-3-5-13(16)18-2/h6-8,15H,5H2,1-2H3.
What are the key properties of methyl 4-(2-formyl-5-hydroxy-4-methoxyphenyl)but-3-ynoate?
methyl 4-(2-formyl-5-hydroxy-4-methoxyphenyl)but-3-ynoate has a molecular weight of 248.23 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-formyl-5-hydroxy-4-methoxyphenyl)but-3-ynoate is sourced from PubChem (CID 170470049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).