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

C13H14O4 — CID 170471100

IUPACethyl 4-(4-hydroxy-2-methoxyphenyl)but-3-ynoate
SMILESCCOC(=O)CC#Cc1ccc(O)cc1OC
InChIInChI=1S/C13H14O4/c1-3-17-13(15)6-4-5-10-7-8-11(14)9-12(10)16-2/h7-9,14H,3,6H2,1-2H3
InChIKeyVXPTWDVEWZRTCS-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.71
Rot. Bonds3

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

ethyl 4-(4-hydroxy-2-methoxyphenyl)but-3-ynoate (PubChem CID 170471100) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is ethyl 4-(4-hydroxy-2-methoxyphenyl)but-3-ynoate.

Molecular Properties

Compound Nameethyl 4-(4-hydroxy-2-methoxyphenyl)but-3-ynoate
PubChem CID170471100
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Nameethyl 4-(4-hydroxy-2-methoxyphenyl)but-3-ynoate
SMILESCCOC(=O)CC#Cc1ccc(O)cc1OC
InChIInChI=1S/C13H14O4/c1-3-17-13(15)6-4-5-10-7-8-11(14)9-12(10)16-2/h7-9,14H,3,6H2,1-2H3
InChIKeyVXPTWDVEWZRTCS-UHFFFAOYSA-N
XLogP1.71
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 ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(2-chloro-4-methoxyphenyl)but-3-ynoate
CID 170471109
2-(4-ethoxy-4-oxobut-1-ynyl)-5-methoxybenzoic acid
CID 170471847
ethyl 4-(2-formyl-5-hydroxy-4-methoxyphenyl)but-3-ynoate
CID 170471833
ethyl 2-(4-hydroxy-2-methoxyphenyl)acetate
CID 105463832
ethyl 4-(5-formyl-2,3-dimethoxyphenyl)but-3-ynoate
CID 170472397
methyl 4-(2,4-dihydroxyphenyl)but-3-ynoate
CID 170469040
ethyl 4-(2-fluoro-4-methylphenyl)but-3-ynoate
CID 170470772
4-(2,4-dimethoxyphenyl)but-3-ynamide
CID 170473317
ethyl 4-(3,4-difluoro-2-methylphenyl)but-3-ynoate
CID 170471084
ethyl 4-(2-chloro-5-methylphenyl)but-3-ynoate
CID 170470766
ethyl 4-(2-fluoro-3-hydroxyphenyl)but-3-ynoate
CID 170470846
ethyl 4-(2-methyl-4-nitrophenyl)but-3-ynoate
CID 170471708

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-hydroxy-2-methoxyphenyl)but-3-ynoate?
The IUPAC name of ethyl 4-(4-hydroxy-2-methoxyphenyl)but-3-ynoate (CID 170471100) is ethyl 4-(4-hydroxy-2-methoxyphenyl)but-3-ynoate.
What is the SMILES notation for ethyl 4-(4-hydroxy-2-methoxyphenyl)but-3-ynoate?
The canonical SMILES for ethyl 4-(4-hydroxy-2-methoxyphenyl)but-3-ynoate is CCOC(=O)CC#Cc1ccc(O)cc1OC.
What is the InChIKey of ethyl 4-(4-hydroxy-2-methoxyphenyl)but-3-ynoate?
The InChIKey is VXPTWDVEWZRTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-3-17-13(15)6-4-5-10-7-8-11(14)9-12(10)16-2/h7-9,14H,3,6H2,1-2H3.
What are the key properties of ethyl 4-(4-hydroxy-2-methoxyphenyl)but-3-ynoate?
ethyl 4-(4-hydroxy-2-methoxyphenyl)but-3-ynoate has a molecular weight of 234.25 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-hydroxy-2-methoxyphenyl)but-3-ynoate is sourced from PubChem (CID 170471100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).