methyl 3-methyl-4-(2-phenylethynyl)benzoate

C17H14O2 — CID 122226326

IUPACmethyl 3-methyl-4-(2-phenylethynyl)benzoate
SMILESCOC(=O)c1ccc(C#Cc2ccccc2)c(C)c1
InChIInChI=1S/C17H14O2/c1-13-12-16(17(18)19-2)11-10-15(13)9-8-14-6-4-3-5-7-14/h3-7,10-12H,1-2H3
InChIKeyMQXLBSGMEHZTGM-UHFFFAOYSA-N
MW250.30 g/mol
LogP3.18
Rot. Bonds1

About methyl 3-methyl-4-(2-phenylethynyl)benzoate

methyl 3-methyl-4-(2-phenylethynyl)benzoate (PubChem CID 122226326) has the molecular formula C17H14O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is methyl 3-methyl-4-(2-phenylethynyl)benzoate.

Molecular Properties

Compound Namemethyl 3-methyl-4-(2-phenylethynyl)benzoate
PubChem CID122226326
Molecular FormulaC17H14O2
Molecular Weight250.30 g/mol
Exact Mass250.10
IUPAC Namemethyl 3-methyl-4-(2-phenylethynyl)benzoate
SMILESCOC(=O)c1ccc(C#Cc2ccccc2)c(C)c1
InChIInChI=1S/C17H14O2/c1-13-12-16(17(18)19-2)11-10-15(13)9-8-14-6-4-3-5-7-14/h3-7,10-12H,1-2H3
InChIKeyMQXLBSGMEHZTGM-UHFFFAOYSA-N
XLogP3.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 3-methyl-4-(2-phenylethynyl)benzoate 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-(2-phenylethynyl)-4-(trifluoromethyl)benzoate
CID 70838890
methyl 3-methyl-4-(2-triethylsilylethynyl)benzoate
CID 66875322
methyl 2-(2-phenylethynyl)pyridine-4-carboxylate
CID 22097571
methyl 4-[2-[3,5-bis[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate
CID 67068299
methyl 2-hydroxy-4-(2-phenylethynyl)benzoate
CID 90333703
methyl 4-[2-[3-(2-naphthalen-2-ylethynyl)phenyl]ethynyl]benzoate
CID 170459635
dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane
CID 143252882
CID 173002480
CID 173002480
methyl 4-[2-[2-(3-bromoprop-1-ynyl)phenyl]ethynyl]benzoate
CID 170457195
methyl 4-amino-3-[2-(3-fluorophenyl)ethynyl]benzoate
CID 138543131
methyl 4-[5-fluoro-3-phenyl-2-(2-phenylethynyl)phenyl]benzoate
CID 102492554
methyl 4-[2-[2-(3-acetyloxy-3-methylbut-1-ynyl)phenyl]ethynyl]benzoate
CID 141398658

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-4-(2-phenylethynyl)benzoate?
The IUPAC name of methyl 3-methyl-4-(2-phenylethynyl)benzoate (CID 122226326) is methyl 3-methyl-4-(2-phenylethynyl)benzoate.
What is the SMILES notation for methyl 3-methyl-4-(2-phenylethynyl)benzoate?
The canonical SMILES for methyl 3-methyl-4-(2-phenylethynyl)benzoate is COC(=O)c1ccc(C#Cc2ccccc2)c(C)c1.
What is the InChIKey of methyl 3-methyl-4-(2-phenylethynyl)benzoate?
The InChIKey is MQXLBSGMEHZTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O2/c1-13-12-16(17(18)19-2)11-10-15(13)9-8-14-6-4-3-5-7-14/h3-7,10-12H,1-2H3.
What are the key properties of methyl 3-methyl-4-(2-phenylethynyl)benzoate?
methyl 3-methyl-4-(2-phenylethynyl)benzoate has a molecular weight of 250.30 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-4-(2-phenylethynyl)benzoate is sourced from PubChem (CID 122226326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).