methyl 4-(acetyloxymethyl)-3-[2-[2-(hydroxymethyl)phenyl]ethynyl]benzoate

C20H18O5 — CID 15459095

IUPACmethyl 4-(acetyloxymethyl)-3-[2-[2-(hydroxymethyl)phenyl]ethynyl]benzoate
SMILESCOC(=O)c1ccc(COC(C)=O)c(C#Cc2ccccc2CO)c1
InChIInChI=1S/C20H18O5/c1-14(22)25-13-19-10-9-17(20(23)24-2)11-16(19)8-7-15-5-3-4-6-18(15)12-21/h3-6,9-11,21H,12-13H2,1-2H3
InChIKeyBVEBLDIXMLSKPG-UHFFFAOYSA-N
MW338.36 g/mol
LogP2.43
Rot. Bonds4

About methyl 4-(acetyloxymethyl)-3-[2-[2-(hydroxymethyl)phenyl]ethynyl]benzoate

methyl 4-(acetyloxymethyl)-3-[2-[2-(hydroxymethyl)phenyl]ethynyl]benzoate (PubChem CID 15459095) has the molecular formula C20H18O5 and a molecular weight of 338.36 g/mol. Its IUPAC name is methyl 4-(acetyloxymethyl)-3-[2-[2-(hydroxymethyl)phenyl]ethynyl]benzoate.

Molecular Properties

Compound Namemethyl 4-(acetyloxymethyl)-3-[2-[2-(hydroxymethyl)phenyl]ethynyl]benzoate
PubChem CID15459095
Molecular FormulaC20H18O5
Molecular Weight338.36 g/mol
Exact Mass338.12
IUPAC Namemethyl 4-(acetyloxymethyl)-3-[2-[2-(hydroxymethyl)phenyl]ethynyl]benzoate
SMILESCOC(=O)c1ccc(COC(C)=O)c(C#Cc2ccccc2CO)c1
InChIInChI=1S/C20H18O5/c1-14(22)25-13-19-10-9-17(20(23)24-2)11-16(19)8-7-15-5-3-4-6-18(15)12-21/h3-6,9-11,21H,12-13H2,1-2H3
InChIKeyBVEBLDIXMLSKPG-UHFFFAOYSA-N
XLogP2.43
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(acetyloxymethyl)-4-bromobenzoate
CID 22574808
4-[2-(hydroxymethyl)phenyl]but-3-yn-2-one
CID 46934608
methyl 3-(acetyloxymethyl)biphenylene-2-carboxylate
CID 610255
potassium;methyl 4-(acetyloxymethyl)-3-bromobenzoate;methyl 3-bromo-4-(bromomethyl)benzoate;acetate
CID 158473412
3-(2-cyano-4-methoxycarbonylphenyl)propanoic acid
CID 134649245
methyl 3-hydroxy-4-[2-(2-phenylmethoxyphenyl)ethyl]benzoate
CID 18973865
methyl 3-methyl-4-(2-phenylethynyl)benzoate
CID 122226326
ethane;methyl 4-cyano-3-(methoxymethyl)benzoate
CID 144882044
methyl 4-[2-(2-acetyl-3-ethylphenyl)ethynyl]benzoate
CID 144819148
methyl 4-amino-3-(phenoxymethyl)benzoate
CID 13399995
methyl 3-bromo-4-(phenoxymethyl)benzoate
CID 957497
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908

Frequently Asked Questions

What is the IUPAC name of methyl 4-(acetyloxymethyl)-3-[2-[2-(hydroxymethyl)phenyl]ethynyl]benzoate?
The IUPAC name of methyl 4-(acetyloxymethyl)-3-[2-[2-(hydroxymethyl)phenyl]ethynyl]benzoate (CID 15459095) is methyl 4-(acetyloxymethyl)-3-[2-[2-(hydroxymethyl)phenyl]ethynyl]benzoate.
What is the SMILES notation for methyl 4-(acetyloxymethyl)-3-[2-[2-(hydroxymethyl)phenyl]ethynyl]benzoate?
The canonical SMILES for methyl 4-(acetyloxymethyl)-3-[2-[2-(hydroxymethyl)phenyl]ethynyl]benzoate is COC(=O)c1ccc(COC(C)=O)c(C#Cc2ccccc2CO)c1.
What is the InChIKey of methyl 4-(acetyloxymethyl)-3-[2-[2-(hydroxymethyl)phenyl]ethynyl]benzoate?
The InChIKey is BVEBLDIXMLSKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O5/c1-14(22)25-13-19-10-9-17(20(23)24-2)11-16(19)8-7-15-5-3-4-6-18(15)12-21/h3-6,9-11,21H,12-13H2,1-2H3.
What are the key properties of methyl 4-(acetyloxymethyl)-3-[2-[2-(hydroxymethyl)phenyl]ethynyl]benzoate?
methyl 4-(acetyloxymethyl)-3-[2-[2-(hydroxymethyl)phenyl]ethynyl]benzoate has a molecular weight of 338.36 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(acetyloxymethyl)-3-[2-[2-(hydroxymethyl)phenyl]ethynyl]benzoate is sourced from PubChem (CID 15459095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).