methyl 2-hydroxy-4-(2-phenylethynyl)benzoate

C16H12O3 — CID 90333703

IUPACmethyl 2-hydroxy-4-(2-phenylethynyl)benzoate
SMILESCOC(=O)c1ccc(C#Cc2ccccc2)cc1O
InChIInChI=1S/C16H12O3/c1-19-16(18)14-10-9-13(11-15(14)17)8-7-12-5-3-2-4-6-12/h2-6,9-11,17H,1H3
InChIKeyKDSNQHNHDDJGQV-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.58
Rot. Bonds1

About methyl 2-hydroxy-4-(2-phenylethynyl)benzoate

methyl 2-hydroxy-4-(2-phenylethynyl)benzoate (PubChem CID 90333703) has the molecular formula C16H12O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is methyl 2-hydroxy-4-(2-phenylethynyl)benzoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-4-(2-phenylethynyl)benzoate
PubChem CID90333703
Molecular FormulaC16H12O3
Molecular Weight252.27 g/mol
Exact Mass252.08
IUPAC Namemethyl 2-hydroxy-4-(2-phenylethynyl)benzoate
SMILESCOC(=O)c1ccc(C#Cc2ccccc2)cc1O
InChIInChI=1S/C16H12O3/c1-19-16(18)14-10-9-13(11-15(14)17)8-7-12-5-3-2-4-6-12/h2-6,9-11,17H,1H3
InChIKeyKDSNQHNHDDJGQV-UHFFFAOYSA-N
XLogP2.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-hydroxy-4-[2-(4-phenylmethoxyphenyl)ethynyl]benzoate
CID 70231054
methyl 4-(3-benzoyloxyprop-1-ynyl)-2-hydroxybenzoate
CID 132505605
methyl 2-hydroxy-4-(3-hydroxyprop-1-ynyl)benzoate
CID 169485443
methyl 4-[2-[4,5-dimethoxy-2-(2-phenylethynyl)phenyl]ethynyl]-2-methoxybenzoate
CID 170459702
2-hydroxy-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid;methyl 2-hydroxy-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoate
CID 159887668
sodium;hydride;methyl 2-hydroxybenzoate
CID 173007756
methyl 4-[2-[4-[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-2-methoxybenzoate
CID 170459546
methyl 4-(dimethylamino)-2-hydroxy-5-[2-(3-hydroxyphenyl)ethynyl]benzoate
CID 70981940
methyl 4-[2-(4-cyanophenyl)ethynyl]-2-methoxybenzoate
CID 171396466
methyl 3-methyl-4-(2-phenylethynyl)benzoate
CID 122226326
methyl 4-[2-(4-ethynylphenyl)ethynyl]-2-methoxybenzoate
CID 171396461
2-methyl-4-(2-phenylethynyl)phenol
CID 59263622

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-4-(2-phenylethynyl)benzoate?
The IUPAC name of methyl 2-hydroxy-4-(2-phenylethynyl)benzoate (CID 90333703) is methyl 2-hydroxy-4-(2-phenylethynyl)benzoate.
What is the SMILES notation for methyl 2-hydroxy-4-(2-phenylethynyl)benzoate?
The canonical SMILES for methyl 2-hydroxy-4-(2-phenylethynyl)benzoate is COC(=O)c1ccc(C#Cc2ccccc2)cc1O.
What is the InChIKey of methyl 2-hydroxy-4-(2-phenylethynyl)benzoate?
The InChIKey is KDSNQHNHDDJGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O3/c1-19-16(18)14-10-9-13(11-15(14)17)8-7-12-5-3-2-4-6-12/h2-6,9-11,17H,1H3.
What are the key properties of methyl 2-hydroxy-4-(2-phenylethynyl)benzoate?
methyl 2-hydroxy-4-(2-phenylethynyl)benzoate has a molecular weight of 252.27 g/mol, XLogP of 2.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-4-(2-phenylethynyl)benzoate is sourced from PubChem (CID 90333703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).