(4-methoxyphenyl) (2S)-2-acetyloxy-2-phenylacetate

C17H16O5 — CID 102577965

IUPAC(4-methoxyphenyl) (2S)-2-acetyloxy-2-phenylacetate
SMILESCOc1ccc(OC(=O)[C@@H](OC(C)=O)c2ccccc2)cc1
InChIInChI=1S/C17H16O5/c1-12(18)21-16(13-6-4-3-5-7-13)17(19)22-15-10-8-14(20-2)9-11-15/h3-11,16H,1-2H3/t16-/m0/s1
InChIKeyKIEWIQBTZOWVFL-INIZCTEOSA-N
MW300.31 g/mol
LogP2.90
Rot. Bonds5

About (4-methoxyphenyl) (2S)-2-acetyloxy-2-phenylacetate

(4-methoxyphenyl) (2S)-2-acetyloxy-2-phenylacetate (PubChem CID 102577965) has the molecular formula C17H16O5 and a molecular weight of 300.31 g/mol. Its IUPAC name is (4-methoxyphenyl) (2S)-2-acetyloxy-2-phenylacetate.

Molecular Properties

Compound Name(4-methoxyphenyl) (2S)-2-acetyloxy-2-phenylacetate
PubChem CID102577965
Molecular FormulaC17H16O5
Molecular Weight300.31 g/mol
Exact Mass300.10
IUPAC Name(4-methoxyphenyl) (2S)-2-acetyloxy-2-phenylacetate
SMILESCOc1ccc(OC(=O)[C@@H](OC(C)=O)c2ccccc2)cc1
InChIInChI=1S/C17H16O5/c1-12(18)21-16(13-6-4-3-5-7-13)17(19)22-15-10-8-14(20-2)9-11-15/h3-11,16H,1-2H3/t16-/m0/s1
InChIKeyKIEWIQBTZOWVFL-INIZCTEOSA-N
XLogP2.90
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl] acetate
CID 41098079
[4-(2-acetyloxy-2-phenylacetyl)phenyl] acetate
CID 11266944
acetyl (2R)-2-acetyloxy-2-phenylacetate
CID 57080873
phenyl 2-methylsulfonyloxy-2-phenylacetate
CID 118035163
(2-fluorophenyl) (2S)-2-acetyloxy-2-phenylacetate
CID 102577967
2-(4-methoxyphenoxy)-2-phenylacetic acid
CID 13020555
(2-oxo-2-phenoxy-1-phenylethyl) benzoate
CID 57212874
(2,3,3-trifluoro-1-phenylprop-2-enyl) acetate
CID 11984228
[4-(1-acetyloxy-2-oxopropyl)phenyl] acetate
CID 70499233
ethenyl 2-acetyloxy-2-phenylacetate
CID 174358025
2-(4-methoxyphenoxy)-1,2-diphenylethanone
CID 20722156
[(3R)-3-(4-methoxyphenyl)-3-phenylpropyl] acetate
CID 101478548

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) (2S)-2-acetyloxy-2-phenylacetate?
The IUPAC name of (4-methoxyphenyl) (2S)-2-acetyloxy-2-phenylacetate (CID 102577965) is (4-methoxyphenyl) (2S)-2-acetyloxy-2-phenylacetate.
What is the SMILES notation for (4-methoxyphenyl) (2S)-2-acetyloxy-2-phenylacetate?
The canonical SMILES for (4-methoxyphenyl) (2S)-2-acetyloxy-2-phenylacetate is COc1ccc(OC(=O)[C@@H](OC(C)=O)c2ccccc2)cc1.
What is the InChIKey of (4-methoxyphenyl) (2S)-2-acetyloxy-2-phenylacetate?
The InChIKey is KIEWIQBTZOWVFL-INIZCTEOSA-N. The full InChI is InChI=1S/C17H16O5/c1-12(18)21-16(13-6-4-3-5-7-13)17(19)22-15-10-8-14(20-2)9-11-15/h3-11,16H,1-2H3/t16-/m0/s1.
What are the key properties of (4-methoxyphenyl) (2S)-2-acetyloxy-2-phenylacetate?
(4-methoxyphenyl) (2S)-2-acetyloxy-2-phenylacetate has a molecular weight of 300.31 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) (2S)-2-acetyloxy-2-phenylacetate is sourced from PubChem (CID 102577965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).