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

C14H14O5 — CID 170471833

IUPACethyl 4-(2-formyl-5-hydroxy-4-methoxyphenyl)but-3-ynoate
SMILESCCOC(=O)CC#Cc1cc(O)c(OC)cc1C=O
InChIInChI=1S/C14H14O5/c1-3-19-14(17)6-4-5-10-7-12(16)13(18-2)8-11(10)9-15/h7-9,16H,3,6H2,1-2H3
InChIKeyITFXCPCSMYGKJR-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.52
Rot. Bonds4

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

ethyl 4-(2-formyl-5-hydroxy-4-methoxyphenyl)but-3-ynoate (PubChem CID 170471833) has the molecular formula C14H14O5 and a molecular weight of 262.26 g/mol. Its IUPAC name is ethyl 4-(2-formyl-5-hydroxy-4-methoxyphenyl)but-3-ynoate.

Molecular Properties

Compound Nameethyl 4-(2-formyl-5-hydroxy-4-methoxyphenyl)but-3-ynoate
PubChem CID170471833
Molecular FormulaC14H14O5
Molecular Weight262.26 g/mol
Exact Mass262.08
IUPAC Nameethyl 4-(2-formyl-5-hydroxy-4-methoxyphenyl)but-3-ynoate
SMILESCCOC(=O)CC#Cc1cc(O)c(OC)cc1C=O
InChIInChI=1S/C14H14O5/c1-3-19-14(17)6-4-5-10-7-12(16)13(18-2)8-11(10)9-15/h7-9,16H,3,6H2,1-2H3
InChIKeyITFXCPCSMYGKJR-UHFFFAOYSA-N
XLogP1.52
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.52
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 ethyl 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-5-hydroxy-4-methoxyphenyl)but-3-ynoate
CID 170470049
methyl 4-(2-formyl-4,5-dimethoxyphenyl)but-3-ynoate
CID 170470334
4-(2-formyl-4,5-dimethoxyphenyl)but-3-ynamide
CID 170473909
ethyl 4-(5-formyl-2,3-dimethoxyphenyl)but-3-ynoate
CID 170472397
ethyl 4-(5-chloro-3-formyl-2-hydroxyphenyl)but-3-ynoate
CID 170471491
ethyl 4-(4-hydroxy-2-methoxyphenyl)but-3-ynoate
CID 170471100
2-(4-bromobut-1-ynyl)-5-hydroxy-4-methoxybenzaldehyde
CID 170466660
ethyl 4-(3,5-diformylphenyl)but-3-ynoate
CID 170471533
ethyl 5-cyano-4-formyl-2-methoxybenzoate
CID 134644126
ethyl 4-(2-chloro-4-methoxyphenyl)but-3-ynoate
CID 170471109
ethyl 4-(2-fluoro-3-hydroxyphenyl)but-3-ynoate
CID 170470846
2-(4-ethoxy-4-oxobut-1-ynyl)-5-methoxybenzoic acid
CID 170471847

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-formyl-5-hydroxy-4-methoxyphenyl)but-3-ynoate?
The IUPAC name of ethyl 4-(2-formyl-5-hydroxy-4-methoxyphenyl)but-3-ynoate (CID 170471833) is ethyl 4-(2-formyl-5-hydroxy-4-methoxyphenyl)but-3-ynoate.
What is the SMILES notation for ethyl 4-(2-formyl-5-hydroxy-4-methoxyphenyl)but-3-ynoate?
The canonical SMILES for ethyl 4-(2-formyl-5-hydroxy-4-methoxyphenyl)but-3-ynoate is CCOC(=O)CC#Cc1cc(O)c(OC)cc1C=O.
What is the InChIKey of ethyl 4-(2-formyl-5-hydroxy-4-methoxyphenyl)but-3-ynoate?
The InChIKey is ITFXCPCSMYGKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O5/c1-3-19-14(17)6-4-5-10-7-12(16)13(18-2)8-11(10)9-15/h7-9,16H,3,6H2,1-2H3.
What are the key properties of ethyl 4-(2-formyl-5-hydroxy-4-methoxyphenyl)but-3-ynoate?
ethyl 4-(2-formyl-5-hydroxy-4-methoxyphenyl)but-3-ynoate has a molecular weight of 262.26 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-formyl-5-hydroxy-4-methoxyphenyl)but-3-ynoate is sourced from PubChem (CID 170471833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).