3-(2-methoxyphenyl)prop-2-ynyl benzoate

C17H14O3 — CID 162397532

IUPAC3-(2-methoxyphenyl)prop-2-ynyl benzoate
SMILESCOc1ccccc1C#CCOC(=O)c1ccccc1
InChIInChI=1S/C17H14O3/c1-19-16-12-6-5-8-14(16)11-7-13-20-17(18)15-9-3-2-4-10-15/h2-6,8-10,12H,13H2,1H3
InChIKeyZPJIKOSUBXBJNW-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.90
Rot. Bonds3

About 3-(2-methoxyphenyl)prop-2-ynyl benzoate

3-(2-methoxyphenyl)prop-2-ynyl benzoate (PubChem CID 162397532) has the molecular formula C17H14O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)prop-2-ynyl benzoate.

Molecular Properties

Compound Name3-(2-methoxyphenyl)prop-2-ynyl benzoate
PubChem CID162397532
Molecular FormulaC17H14O3
Molecular Weight266.30 g/mol
Exact Mass266.09
IUPAC Name3-(2-methoxyphenyl)prop-2-ynyl benzoate
SMILESCOc1ccccc1C#CCOC(=O)c1ccccc1
InChIInChI=1S/C17H14O3/c1-19-16-12-6-5-8-14(16)11-7-13-20-17(18)15-9-3-2-4-10-15/h2-6,8-10,12H,13H2,1H3
InChIKeyZPJIKOSUBXBJNW-UHFFFAOYSA-N
XLogP2.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(2-methoxyphenyl)prop-2-ynyl 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 4-(3-benzoyloxyprop-1-ynyl)-2-hydroxybenzoate
CID 132505605
1,2-bis[2-(2-methoxyphenyl)ethynyl]benzene
CID 11313747
1-(3-bromoprop-1-ynyl)-2-methoxybenzene
CID 19973041
(2-hydroxy-6-methoxyphenyl)methyl benzoate
CID 127260385
3-methoxy-N-[3-(2-methoxyphenyl)prop-2-ynyl]benzamide
CID 90549199
3-(2,4,6-trimethylphenyl)selanylprop-2-ynyl benzoate
CID 162397607
3,4-dimethoxy-N-[3-(2-methoxyphenyl)prop-2-ynyl]benzamide
CID 90549206
3-(4-fluorophenyl)selanylprop-2-ynyl benzoate
CID 162397569
2-[2-(2-methoxyphenyl)ethynyl]benzaldehyde
CID 25215814
3-(2-methoxyphenyl)-N-[3-(2-methoxyphenyl)prop-2-ynyl]-1H-pyrazole-5-carboxamide
CID 90549359
2-benzoyloxyethyl 2,3,4-trimethoxybenzoate
CID 30194766
ethyl 3-[2-(2-methoxyphenyl)ethynyl]quinoxaline-2-carboxylate
CID 134131568

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)prop-2-ynyl benzoate?
The IUPAC name of 3-(2-methoxyphenyl)prop-2-ynyl benzoate (CID 162397532) is 3-(2-methoxyphenyl)prop-2-ynyl benzoate.
What is the SMILES notation for 3-(2-methoxyphenyl)prop-2-ynyl benzoate?
The canonical SMILES for 3-(2-methoxyphenyl)prop-2-ynyl benzoate is COc1ccccc1C#CCOC(=O)c1ccccc1.
What is the InChIKey of 3-(2-methoxyphenyl)prop-2-ynyl benzoate?
The InChIKey is ZPJIKOSUBXBJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O3/c1-19-16-12-6-5-8-14(16)11-7-13-20-17(18)15-9-3-2-4-10-15/h2-6,8-10,12H,13H2,1H3.
What are the key properties of 3-(2-methoxyphenyl)prop-2-ynyl benzoate?
3-(2-methoxyphenyl)prop-2-ynyl benzoate has a molecular weight of 266.30 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)prop-2-ynyl benzoate is sourced from PubChem (CID 162397532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).