methyl 3-[4-[2-(3-hydroxyphenyl)ethynyl]phenyl]propanoate

C18H16O3 — CID 58319096

IUPACmethyl 3-[4-[2-(3-hydroxyphenyl)ethynyl]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(C#Cc2cccc(O)c2)cc1
InChIInChI=1S/C18H16O3/c1-21-18(20)12-11-15-7-5-14(6-8-15)9-10-16-3-2-4-17(19)13-16/h2-8,13,19H,11-12H2,1H3
InChIKeyAPCSOZSJPNDCKZ-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.90
Rot. Bonds3

About methyl 3-[4-[2-(3-hydroxyphenyl)ethynyl]phenyl]propanoate

methyl 3-[4-[2-(3-hydroxyphenyl)ethynyl]phenyl]propanoate (PubChem CID 58319096) has the molecular formula C18H16O3 and a molecular weight of 280.32 g/mol. Its IUPAC name is methyl 3-[4-[2-(3-hydroxyphenyl)ethynyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[2-(3-hydroxyphenyl)ethynyl]phenyl]propanoate
PubChem CID58319096
Molecular FormulaC18H16O3
Molecular Weight280.32 g/mol
Exact Mass280.11
IUPAC Namemethyl 3-[4-[2-(3-hydroxyphenyl)ethynyl]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(C#Cc2cccc(O)c2)cc1
InChIInChI=1S/C18H16O3/c1-21-18(20)12-11-15-7-5-14(6-8-15)9-10-16-3-2-4-17(19)13-16/h2-8,13,19H,11-12H2,1H3
InChIKeyAPCSOZSJPNDCKZ-UHFFFAOYSA-N
XLogP2.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 3-[4-[2-(3-hydroxyphenyl)ethynyl]phenyl]propanoate 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 3-[4-[2-(3-cyanophenyl)ethynyl]phenyl]propanoate
CID 67072629
methyl 3-[4-[2-(3-nitrophenyl)ethynyl]phenyl]propanoate
CID 58319122
3-[2-(4-methoxyphenyl)ethynyl]phenol
CID 53439775
methyl 4-(3-hydroxyphenyl)butanoate
CID 54142007
methyl 3-[4-[(3-bromophenyl)methoxy]phenyl]propanoate
CID 23136270
methyl 3-[4-(4-phenylphenyl)phenyl]propanoate
CID 69206363
methyl 3-[4-(bromomethyl)phenyl]propanoate
CID 54283580
methyl 3-[4-[4-(3-methoxy-3-oxopropyl)phenoxy]phenyl]propanoate
CID 12706785
methyl 3-(4-hydroxyphenyl)propanoate;methyl 3-[4-(4-phenoxybutoxy)phenyl]propanoate
CID 67685934
acetylene;methoxymethane;methyl 3-phenylpropanoate
CID 142087261
methyl 3-[4-[[3-(4-hydroxy-2,6-dimethylphenyl)phenyl]methoxy]phenyl]propanoate
CID 57413460
methyl 3-(3-hydroxy-4-methylphenyl)propanoate
CID 20742465

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[2-(3-hydroxyphenyl)ethynyl]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[2-(3-hydroxyphenyl)ethynyl]phenyl]propanoate (CID 58319096) is methyl 3-[4-[2-(3-hydroxyphenyl)ethynyl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[2-(3-hydroxyphenyl)ethynyl]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[2-(3-hydroxyphenyl)ethynyl]phenyl]propanoate is COC(=O)CCc1ccc(C#Cc2cccc(O)c2)cc1.
What is the InChIKey of methyl 3-[4-[2-(3-hydroxyphenyl)ethynyl]phenyl]propanoate?
The InChIKey is APCSOZSJPNDCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O3/c1-21-18(20)12-11-15-7-5-14(6-8-15)9-10-16-3-2-4-17(19)13-16/h2-8,13,19H,11-12H2,1H3.
What are the key properties of methyl 3-[4-[2-(3-hydroxyphenyl)ethynyl]phenyl]propanoate?
methyl 3-[4-[2-(3-hydroxyphenyl)ethynyl]phenyl]propanoate has a molecular weight of 280.32 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[2-(3-hydroxyphenyl)ethynyl]phenyl]propanoate is sourced from PubChem (CID 58319096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).