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

C12H9NO3 — CID 170469559

IUPACmethyl 4-(3-cyano-4-hydroxyphenyl)but-3-ynoate
SMILESCOC(=O)CC#Cc1ccc(O)c(C#N)c1
InChIInChI=1S/C12H9NO3/c1-16-12(15)4-2-3-9-5-6-11(14)10(7-9)8-13/h5-7,14H,4H2,1H3
InChIKeyBOSIOYZFSIUGGV-UHFFFAOYSA-N
MW215.21 g/mol
LogP1.18
Rot. Bonds1

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

methyl 4-(3-cyano-4-hydroxyphenyl)but-3-ynoate (PubChem CID 170469559) has the molecular formula C12H9NO3 and a molecular weight of 215.21 g/mol. Its IUPAC name is methyl 4-(3-cyano-4-hydroxyphenyl)but-3-ynoate.

Molecular Properties

Compound Namemethyl 4-(3-cyano-4-hydroxyphenyl)but-3-ynoate
PubChem CID170469559
Molecular FormulaC12H9NO3
Molecular Weight215.21 g/mol
Exact Mass215.06
IUPAC Namemethyl 4-(3-cyano-4-hydroxyphenyl)but-3-ynoate
SMILESCOC(=O)CC#Cc1ccc(O)c(C#N)c1
InChIInChI=1S/C12H9NO3/c1-16-12(15)4-2-3-9-5-6-11(14)10(7-9)8-13/h5-7,14H,4H2,1H3
InChIKeyBOSIOYZFSIUGGV-UHFFFAOYSA-N
XLogP1.18
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.21
LogP ≤ 51.18
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

methyl 4-(3-cyano-4-methoxyphenyl)but-3-ynoate
CID 170469935
methyl 4-(4-cyano-3-methoxyphenyl)but-3-ynoate
CID 170469940
methyl 4-(4-hydroxy-3-methylphenyl)but-3-ynoate
CID 170469065
methyl 4-(3-fluoro-4-hydroxyphenyl)but-3-ynoate
CID 170469050
methyl 4-(4-cyano-3-nitrophenyl)but-3-ynoate
CID 170470088
methyl 4-hydroxy-3-(4-methoxy-4-oxobut-1-ynyl)benzoate
CID 170470056
methyl 4-(4-hydroxyphenyl)but-3-ynoate
CID 170468889
methyl 4-(2-cyano-4-methylphenyl)but-3-ynoate
CID 170469513
methyl 4-(2,6-dichloro-4-pyridinyl)but-3-ynoate
CID 170470553
methyl 4-[4-(chloromethyl)-3-fluorophenyl]but-3-ynoate
CID 170469299
methyl 4-(2,4-dihydroxyphenyl)but-3-ynoate
CID 170469040
methyl 4-(3-amino-4-fluorophenyl)but-3-ynoate
CID 170469163

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-cyano-4-hydroxyphenyl)but-3-ynoate?
The IUPAC name of methyl 4-(3-cyano-4-hydroxyphenyl)but-3-ynoate (CID 170469559) is methyl 4-(3-cyano-4-hydroxyphenyl)but-3-ynoate.
What is the SMILES notation for methyl 4-(3-cyano-4-hydroxyphenyl)but-3-ynoate?
The canonical SMILES for methyl 4-(3-cyano-4-hydroxyphenyl)but-3-ynoate is COC(=O)CC#Cc1ccc(O)c(C#N)c1.
What is the InChIKey of methyl 4-(3-cyano-4-hydroxyphenyl)but-3-ynoate?
The InChIKey is BOSIOYZFSIUGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO3/c1-16-12(15)4-2-3-9-5-6-11(14)10(7-9)8-13/h5-7,14H,4H2,1H3.
What are the key properties of methyl 4-(3-cyano-4-hydroxyphenyl)but-3-ynoate?
methyl 4-(3-cyano-4-hydroxyphenyl)but-3-ynoate has a molecular weight of 215.21 g/mol, XLogP of 1.18, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-cyano-4-hydroxyphenyl)but-3-ynoate is sourced from PubChem (CID 170469559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).