methyl 3-(2-ethynylphenyl)benzoate

C16H12O2 — CID 175646821

IUPACmethyl 3-(2-ethynylphenyl)benzoate
SMILESC#Cc1ccccc1-c1cccc(C(=O)OC)c1
InChIInChI=1S/C16H12O2/c1-3-12-7-4-5-10-15(12)13-8-6-9-14(11-13)16(17)18-2/h1,4-11H,2H3
InChIKeyIPIHKXGCFIVFRA-UHFFFAOYSA-N
MW236.27 g/mol
LogP3.12
Rot. Bonds2

About methyl 3-(2-ethynylphenyl)benzoate

methyl 3-(2-ethynylphenyl)benzoate (PubChem CID 175646821) has the molecular formula C16H12O2 and a molecular weight of 236.27 g/mol. Its IUPAC name is methyl 3-(2-ethynylphenyl)benzoate.

Molecular Properties

Compound Namemethyl 3-(2-ethynylphenyl)benzoate
PubChem CID175646821
Molecular FormulaC16H12O2
Molecular Weight236.27 g/mol
Exact Mass236.08
IUPAC Namemethyl 3-(2-ethynylphenyl)benzoate
SMILESC#Cc1ccccc1-c1cccc(C(=O)OC)c1
InChIInChI=1S/C16H12O2/c1-3-12-7-4-5-10-15(12)13-8-6-9-14(11-13)16(17)18-2/h1,4-11H,2H3
InChIKeyIPIHKXGCFIVFRA-UHFFFAOYSA-N
XLogP3.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-(3-methoxycarbonylphenyl)phenyl]prop-2-enoic acid
CID 170872377
methyl 3-quinolin-8-ylbenzoate
CID 4189037
2-(3-methoxycarbonylphenyl)-6-methylbenzoic acid
CID 53227079
methyl 3-(1-hydroxypyridin-1-ium-2-yl)benzoate
CID 59479374
2-methoxy-3-(3-methoxycarbonylphenyl)benzoic acid
CID 53227096
CID 159558349
CID 159558349
CID 70265363
CID 70265363
methyl 3-[2-[(2-phenylacetyl)amino]phenyl]benzoate
CID 10831365
methyl 3-[2-(3-methoxycarbonylphenyl)-3,4-dimethylidenecyclobuten-1-yl]benzoate
CID 164887686
methyl 3-pyrimidin-2-ylbenzoate
CID 69487031
methyl 3-[2-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]phenyl]benzoate
CID 58214874
methyl 2-[3-[2-(trifluoromethyl)phenyl]phenyl]pyridine-4-carboxylate
CID 11164163

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-ethynylphenyl)benzoate?
The IUPAC name of methyl 3-(2-ethynylphenyl)benzoate (CID 175646821) is methyl 3-(2-ethynylphenyl)benzoate.
What is the SMILES notation for methyl 3-(2-ethynylphenyl)benzoate?
The canonical SMILES for methyl 3-(2-ethynylphenyl)benzoate is C#Cc1ccccc1-c1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-(2-ethynylphenyl)benzoate?
The InChIKey is IPIHKXGCFIVFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O2/c1-3-12-7-4-5-10-15(12)13-8-6-9-14(11-13)16(17)18-2/h1,4-11H,2H3.
What are the key properties of methyl 3-(2-ethynylphenyl)benzoate?
methyl 3-(2-ethynylphenyl)benzoate has a molecular weight of 236.27 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-ethynylphenyl)benzoate is sourced from PubChem (CID 175646821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).