methyl 4-(4-cyano-3-methoxyphenyl)but-3-ynoate

C13H11NO3 — CID 170469940

IUPACmethyl 4-(4-cyano-3-methoxyphenyl)but-3-ynoate
SMILESCOC(=O)CC#Cc1ccc(C#N)c(OC)c1
InChIInChI=1S/C13H11NO3/c1-16-12-8-10(6-7-11(12)9-14)4-3-5-13(15)17-2/h6-8H,5H2,1-2H3
InChIKeyWTVCAJXSIVXPMG-UHFFFAOYSA-N
MW229.23 g/mol
LogP1.48
Rot. Bonds2

About methyl 4-(4-cyano-3-methoxyphenyl)but-3-ynoate

methyl 4-(4-cyano-3-methoxyphenyl)but-3-ynoate (PubChem CID 170469940) has the molecular formula C13H11NO3 and a molecular weight of 229.23 g/mol. Its IUPAC name is methyl 4-(4-cyano-3-methoxyphenyl)but-3-ynoate.

Molecular Properties

Compound Namemethyl 4-(4-cyano-3-methoxyphenyl)but-3-ynoate
PubChem CID170469940
Molecular FormulaC13H11NO3
Molecular Weight229.23 g/mol
Exact Mass229.07
IUPAC Namemethyl 4-(4-cyano-3-methoxyphenyl)but-3-ynoate
SMILESCOC(=O)CC#Cc1ccc(C#N)c(OC)c1
InChIInChI=1S/C13H11NO3/c1-16-12-8-10(6-7-11(12)9-14)4-3-5-13(15)17-2/h6-8H,5H2,1-2H3
InChIKeyWTVCAJXSIVXPMG-UHFFFAOYSA-N
XLogP1.48
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(3-cyano-4-methoxyphenyl)but-3-ynoate
CID 170469935
methyl 4-(3-cyano-4-hydroxyphenyl)but-3-ynoate
CID 170469559
methyl 4-(4-cyano-3-nitrophenyl)but-3-ynoate
CID 170470088
methyl 4-(2-cyano-4-methylphenyl)but-3-ynoate
CID 170469513
methyl 4-(2-cyano-4-nitrophenyl)but-3-ynoate
CID 170470091
methyl 4-(4-hydroxy-3-methylphenyl)but-3-ynoate
CID 170469065
methyl 4-(4-hydroxyphenyl)but-3-ynoate
CID 170468889
methyl 4-[2-cyano-5-(trifluoromethyl)phenyl]but-3-ynoate
CID 170470359
ethyl 4-(3-chloro-4-cyanophenyl)but-3-ynoate
CID 170471261
methyl 4-(3-fluoro-4-hydroxyphenyl)but-3-ynoate
CID 170469050
methyl 4-[4-(chloromethyl)-3-fluorophenyl]but-3-ynoate
CID 170469299
methyl 4-(3-amino-4-fluorophenyl)but-3-ynoate
CID 170469163

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-cyano-3-methoxyphenyl)but-3-ynoate?
The IUPAC name of methyl 4-(4-cyano-3-methoxyphenyl)but-3-ynoate (CID 170469940) is methyl 4-(4-cyano-3-methoxyphenyl)but-3-ynoate.
What is the SMILES notation for methyl 4-(4-cyano-3-methoxyphenyl)but-3-ynoate?
The canonical SMILES for methyl 4-(4-cyano-3-methoxyphenyl)but-3-ynoate is COC(=O)CC#Cc1ccc(C#N)c(OC)c1.
What is the InChIKey of methyl 4-(4-cyano-3-methoxyphenyl)but-3-ynoate?
The InChIKey is WTVCAJXSIVXPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO3/c1-16-12-8-10(6-7-11(12)9-14)4-3-5-13(15)17-2/h6-8H,5H2,1-2H3.
What are the key properties of methyl 4-(4-cyano-3-methoxyphenyl)but-3-ynoate?
methyl 4-(4-cyano-3-methoxyphenyl)but-3-ynoate has a molecular weight of 229.23 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-cyano-3-methoxyphenyl)but-3-ynoate is sourced from PubChem (CID 170469940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).