[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate

C18H18O5 — CID 7540141

IUPAC[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
SMILESCOc1ccc(C(=O)[C@@H](C)OC(=O)c2ccc(CO)cc2)cc1
InChIInChI=1S/C18H18O5/c1-12(17(20)14-7-9-16(22-2)10-8-14)23-18(21)15-5-3-13(11-19)4-6-15/h3-10,12,19H,11H2,1-2H3/t12-/m1/s1
InChIKeyQYNAXYXMCOQMBU-GFCCVEGCSA-N
MW314.34 g/mol
LogP2.62
Rot. Bonds6

About [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate

[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate (PubChem CID 7540141) has the molecular formula C18H18O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate.

Molecular Properties

Compound Name[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
PubChem CID7540141
Molecular FormulaC18H18O5
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Name[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
SMILESCOc1ccc(C(=O)[C@@H](C)OC(=O)c2ccc(CO)cc2)cc1
InChIInChI=1S/C18H18O5/c1-12(17(20)14-7-9-16(22-2)10-8-14)23-18(21)15-5-3-13(11-19)4-6-15/h3-10,12,19H,11H2,1-2H3/t12-/m1/s1
InChIKeyQYNAXYXMCOQMBU-GFCCVEGCSA-N
XLogP2.62
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 7777198
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] benzoate
CID 13123780
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-aminobenzoate
CID 51980322
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8850321
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate
CID 42034197
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-cyanobenzoate
CID 47003938
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-formamidobenzoate
CID 168652091
4-O-[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239598
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3,5-dichlorobenzoate
CID 7724269
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 55385903
propan-2-yl 4-(hydroxymethyl)benzoate
CID 78907782
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-(ethylsulfamoyl)benzoate
CID 7828136

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate?
The IUPAC name of [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate (CID 7540141) is [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate.
What is the SMILES notation for [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate?
The canonical SMILES for [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate is COc1ccc(C(=O)[C@@H](C)OC(=O)c2ccc(CO)cc2)cc1.
What is the InChIKey of [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate?
The InChIKey is QYNAXYXMCOQMBU-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H18O5/c1-12(17(20)14-7-9-16(22-2)10-8-14)23-18(21)15-5-3-13(11-19)4-6-15/h3-10,12,19H,11H2,1-2H3/t12-/m1/s1.
What are the key properties of [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate?
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate has a molecular weight of 314.34 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate is sourced from PubChem (CID 7540141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).