methyl 2-ethynyl-4-fluorobenzoate

C10H7FO2 — CID 130038458

IUPACmethyl 2-ethynyl-4-fluorobenzoate
SMILESC#Cc1cc(F)ccc1C(=O)OC
InChIInChI=1S/C10H7FO2/c1-3-7-6-8(11)4-5-9(7)10(12)13-2/h1,4-6H,2H3
InChIKeySQSNJEYLTXNCLM-UHFFFAOYSA-N
MW178.16 g/mol
LogP1.59
Rot. Bonds1

About methyl 2-ethynyl-4-fluorobenzoate

methyl 2-ethynyl-4-fluorobenzoate (PubChem CID 130038458) has the molecular formula C10H7FO2 and a molecular weight of 178.16 g/mol. Its IUPAC name is methyl 2-ethynyl-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-ethynyl-4-fluorobenzoate
PubChem CID130038458
Molecular FormulaC10H7FO2
Molecular Weight178.16 g/mol
Exact Mass178.04
IUPAC Namemethyl 2-ethynyl-4-fluorobenzoate
SMILESC#Cc1cc(F)ccc1C(=O)OC
InChIInChI=1S/C10H7FO2/c1-3-7-6-8(11)4-5-9(7)10(12)13-2/h1,4-6H,2H3
InChIKeySQSNJEYLTXNCLM-UHFFFAOYSA-N
XLogP1.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.16
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 2-ethynyl-4-fluorobenzoate 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-fluoro-2-[2-(4-methoxyphenyl)ethynyl]benzoate
CID 71490434
methyl 2-chloro-5-ethynyl-4-fluorobenzoate
CID 86032898
bicyclo[3.1.0]hexa-1(6),2,4-triene;methyl 3-ethynyl-2-fluorobenzoate
CID 118078399
methyl 4-fluoro-2-[(E)-prop-1-enyl]benzoate
CID 154711170
methyl 4-fluoro-2-(methoxymethyl)benzoate
CID 21075354
methyl 4-(2,5-difluorophenyl)-2-fluorobenzoate
CID 75488422
methyl 2-(2,6-dichlorophenyl)-4-fluorobenzoate
CID 119013650
methyl 5-fluoro-2-nitrosobenzoate
CID 142433030
methyl 4-ethynyl-2-methylbenzoate
CID 22125950
methyl 5-ethynyl-2,3-difluorobenzoate
CID 167715251
methyl 5-fluoro-2-(hydroxymethyl)benzoate
CID 99769873
methyl 2-acetamido-5-fluorobenzoate
CID 60786102

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethynyl-4-fluorobenzoate?
The IUPAC name of methyl 2-ethynyl-4-fluorobenzoate (CID 130038458) is methyl 2-ethynyl-4-fluorobenzoate.
What is the SMILES notation for methyl 2-ethynyl-4-fluorobenzoate?
The canonical SMILES for methyl 2-ethynyl-4-fluorobenzoate is C#Cc1cc(F)ccc1C(=O)OC.
What is the InChIKey of methyl 2-ethynyl-4-fluorobenzoate?
The InChIKey is SQSNJEYLTXNCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7FO2/c1-3-7-6-8(11)4-5-9(7)10(12)13-2/h1,4-6H,2H3.
What are the key properties of methyl 2-ethynyl-4-fluorobenzoate?
methyl 2-ethynyl-4-fluorobenzoate has a molecular weight of 178.16 g/mol, XLogP of 1.59, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethynyl-4-fluorobenzoate is sourced from PubChem (CID 130038458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).