methyl 2-hydroxy-4-[2-(4-phenylmethoxyphenyl)ethynyl]benzoate

C23H18O4 — CID 70231054

IUPACmethyl 2-hydroxy-4-[2-(4-phenylmethoxyphenyl)ethynyl]benzoate
SMILESCOC(=O)c1ccc(C#Cc2ccc(OCc3ccccc3)cc2)cc1O
InChIInChI=1S/C23H18O4/c1-26-23(25)21-14-11-18(15-22(21)24)8-7-17-9-12-20(13-10-17)27-16-19-5-3-2-4-6-19/h2-6,9-15,24H,16H2,1H3
InChIKeyBLFCQLUZPTYWGE-UHFFFAOYSA-N
MW358.39 g/mol
LogP4.16
Rot. Bonds4

About methyl 2-hydroxy-4-[2-(4-phenylmethoxyphenyl)ethynyl]benzoate

methyl 2-hydroxy-4-[2-(4-phenylmethoxyphenyl)ethynyl]benzoate (PubChem CID 70231054) has the molecular formula C23H18O4 and a molecular weight of 358.39 g/mol. Its IUPAC name is methyl 2-hydroxy-4-[2-(4-phenylmethoxyphenyl)ethynyl]benzoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-4-[2-(4-phenylmethoxyphenyl)ethynyl]benzoate
PubChem CID70231054
Molecular FormulaC23H18O4
Molecular Weight358.39 g/mol
Exact Mass358.12
IUPAC Namemethyl 2-hydroxy-4-[2-(4-phenylmethoxyphenyl)ethynyl]benzoate
SMILESCOC(=O)c1ccc(C#Cc2ccc(OCc3ccccc3)cc2)cc1O
InChIInChI=1S/C23H18O4/c1-26-23(25)21-14-11-18(15-22(21)24)8-7-17-9-12-20(13-10-17)27-16-19-5-3-2-4-6-19/h2-6,9-15,24H,16H2,1H3
InChIKeyBLFCQLUZPTYWGE-UHFFFAOYSA-N
XLogP4.16
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-4-[2-(4-phenylmethoxyphenyl)ethynyl]benzoate?
The IUPAC name of methyl 2-hydroxy-4-[2-(4-phenylmethoxyphenyl)ethynyl]benzoate (CID 70231054) is methyl 2-hydroxy-4-[2-(4-phenylmethoxyphenyl)ethynyl]benzoate.
What is the SMILES notation for methyl 2-hydroxy-4-[2-(4-phenylmethoxyphenyl)ethynyl]benzoate?
The canonical SMILES for methyl 2-hydroxy-4-[2-(4-phenylmethoxyphenyl)ethynyl]benzoate is COC(=O)c1ccc(C#Cc2ccc(OCc3ccccc3)cc2)cc1O.
What is the InChIKey of methyl 2-hydroxy-4-[2-(4-phenylmethoxyphenyl)ethynyl]benzoate?
The InChIKey is BLFCQLUZPTYWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18O4/c1-26-23(25)21-14-11-18(15-22(21)24)8-7-17-9-12-20(13-10-17)27-16-19-5-3-2-4-6-19/h2-6,9-15,24H,16H2,1H3.
What are the key properties of methyl 2-hydroxy-4-[2-(4-phenylmethoxyphenyl)ethynyl]benzoate?
methyl 2-hydroxy-4-[2-(4-phenylmethoxyphenyl)ethynyl]benzoate has a molecular weight of 358.39 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-4-[2-(4-phenylmethoxyphenyl)ethynyl]benzoate is sourced from PubChem (CID 70231054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).