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

C17H16O4 — CID 13123780

IUPAC[1-(4-methoxyphenyl)-1-oxopropan-2-yl] benzoate
SMILESCOc1ccc(C(=O)C(C)OC(=O)c2ccccc2)cc1
InChIInChI=1S/C17H16O4/c1-12(21-17(19)14-6-4-3-5-7-14)16(18)13-8-10-15(20-2)11-9-13/h3-12H,1-2H3
InChIKeyZZLMODNXAWXTBC-UHFFFAOYSA-N
MW284.31 g/mol
LogP3.12
Rot. Bonds5

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

[1-(4-methoxyphenyl)-1-oxopropan-2-yl] benzoate (PubChem CID 13123780) has the molecular formula C17H16O4 and a molecular weight of 284.31 g/mol. Its IUPAC name is [1-(4-methoxyphenyl)-1-oxopropan-2-yl] benzoate.

Molecular Properties

Compound Name[1-(4-methoxyphenyl)-1-oxopropan-2-yl] benzoate
PubChem CID13123780
Molecular FormulaC17H16O4
Molecular Weight284.31 g/mol
Exact Mass284.10
IUPAC Name[1-(4-methoxyphenyl)-1-oxopropan-2-yl] benzoate
SMILESCOc1ccc(C(=O)C(C)OC(=O)c2ccccc2)cc1
InChIInChI=1S/C17H16O4/c1-12(21-17(19)14-6-4-3-5-7-14)16(18)13-8-10-15(20-2)11-9-13/h3-12H,1-2H3
InChIKeyZZLMODNXAWXTBC-UHFFFAOYSA-N
XLogP3.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 7777198
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-aminobenzoate
CID 51980322
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-benzoylbenzoate
CID 7815167
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 7540141
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 7484933
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-iodobenzoate
CID 8011111
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-cyanobenzoate
CID 47003938
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 2606590
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-formamidobenzoate
CID 168652091
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3,5-dichlorobenzoate
CID 7724269
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8850321
[(2S)-1-oxo-1-phenylpropan-2-yl] 4-(2-amino-2-oxoethoxy)benzoate
CID 42040137

Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxyphenyl)-1-oxopropan-2-yl] benzoate?
The IUPAC name of [1-(4-methoxyphenyl)-1-oxopropan-2-yl] benzoate (CID 13123780) is [1-(4-methoxyphenyl)-1-oxopropan-2-yl] benzoate.
What is the SMILES notation for [1-(4-methoxyphenyl)-1-oxopropan-2-yl] benzoate?
The canonical SMILES for [1-(4-methoxyphenyl)-1-oxopropan-2-yl] benzoate is COc1ccc(C(=O)C(C)OC(=O)c2ccccc2)cc1.
What is the InChIKey of [1-(4-methoxyphenyl)-1-oxopropan-2-yl] benzoate?
The InChIKey is ZZLMODNXAWXTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4/c1-12(21-17(19)14-6-4-3-5-7-14)16(18)13-8-10-15(20-2)11-9-13/h3-12H,1-2H3.
What are the key properties of [1-(4-methoxyphenyl)-1-oxopropan-2-yl] benzoate?
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] benzoate has a molecular weight of 284.31 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxyphenyl)-1-oxopropan-2-yl] benzoate is sourced from PubChem (CID 13123780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).