methyl 3-(4-ethynylphenoxy)benzoate

C16H12O3 — CID 154815146

IUPACmethyl 3-(4-ethynylphenoxy)benzoate
SMILESC#Cc1ccc(Oc2cccc(C(=O)OC)c2)cc1
InChIInChI=1S/C16H12O3/c1-3-12-7-9-14(10-8-12)19-15-6-4-5-13(11-15)16(17)18-2/h1,4-11H,2H3
InChIKeyYNGOLDICFJLFBA-UHFFFAOYSA-N
MW252.27 g/mol
LogP3.25
Rot. Bonds3

About methyl 3-(4-ethynylphenoxy)benzoate

methyl 3-(4-ethynylphenoxy)benzoate (PubChem CID 154815146) has the molecular formula C16H12O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is methyl 3-(4-ethynylphenoxy)benzoate.

Molecular Properties

Compound Namemethyl 3-(4-ethynylphenoxy)benzoate
PubChem CID154815146
Molecular FormulaC16H12O3
Molecular Weight252.27 g/mol
Exact Mass252.08
IUPAC Namemethyl 3-(4-ethynylphenoxy)benzoate
SMILESC#Cc1ccc(Oc2cccc(C(=O)OC)c2)cc1
InChIInChI=1S/C16H12O3/c1-3-12-7-9-14(10-8-12)19-15-6-4-5-13(11-15)16(17)18-2/h1,4-11H,2H3
InChIKeyYNGOLDICFJLFBA-UHFFFAOYSA-N
XLogP3.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(3-cyanophenoxy)benzoate
CID 139818102
methyl 4-ethynylbenzoate
CID 640163
CID 59716384
CID 59716384
methyl 3-(3-bromo-4-formylphenoxy)benzoate
CID 59525517
azane;dimethyl benzene-1,3-dicarboxylate;hydron
CID 175196363
methyl 3-acetyloxybenzoate
CID 577969
CID 70265363
CID 70265363
CID 159558349
CID 159558349
methyl 3-carbamoyloxybenzoate
CID 795113
methyl 3-ethoxybenzoate
CID 3267781
methyl 3-[(1-oxo-2H-isoquinolin-6-yl)oxy]benzoate
CID 142426828
methyl 5-(3-methoxycarbonylphenoxy)furan-2-carboxylate
CID 12756460

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-ethynylphenoxy)benzoate?
The IUPAC name of methyl 3-(4-ethynylphenoxy)benzoate (CID 154815146) is methyl 3-(4-ethynylphenoxy)benzoate.
What is the SMILES notation for methyl 3-(4-ethynylphenoxy)benzoate?
The canonical SMILES for methyl 3-(4-ethynylphenoxy)benzoate is C#Cc1ccc(Oc2cccc(C(=O)OC)c2)cc1.
What is the InChIKey of methyl 3-(4-ethynylphenoxy)benzoate?
The InChIKey is YNGOLDICFJLFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O3/c1-3-12-7-9-14(10-8-12)19-15-6-4-5-13(11-15)16(17)18-2/h1,4-11H,2H3.
What are the key properties of methyl 3-(4-ethynylphenoxy)benzoate?
methyl 3-(4-ethynylphenoxy)benzoate has a molecular weight of 252.27 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-ethynylphenoxy)benzoate is sourced from PubChem (CID 154815146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).