[3-[3-(3-methoxyphenyl)oxiran-2-yl]phenyl] acetate

C17H16O4 — CID 54059922

IUPAC[3-[3-(3-methoxyphenyl)oxiran-2-yl]phenyl] acetate
SMILESCOc1cccc(C2OC2c2cccc(OC(C)=O)c2)c1
InChIInChI=1S/C17H16O4/c1-11(18)20-15-8-4-6-13(10-15)17-16(21-17)12-5-3-7-14(9-12)19-2/h3-10,16-17H,1-2H3
InChIKeyLYYIJWULBDZPKK-UHFFFAOYSA-N
MW284.31 g/mol
LogP3.43
Rot. Bonds4

About [3-[3-(3-methoxyphenyl)oxiran-2-yl]phenyl] acetate

[3-[3-(3-methoxyphenyl)oxiran-2-yl]phenyl] acetate (PubChem CID 54059922) has the molecular formula C17H16O4 and a molecular weight of 284.31 g/mol. Its IUPAC name is [3-[3-(3-methoxyphenyl)oxiran-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[3-[3-(3-methoxyphenyl)oxiran-2-yl]phenyl] acetate
PubChem CID54059922
Molecular FormulaC17H16O4
Molecular Weight284.31 g/mol
Exact Mass284.10
IUPAC Name[3-[3-(3-methoxyphenyl)oxiran-2-yl]phenyl] acetate
SMILESCOc1cccc(C2OC2c2cccc(OC(C)=O)c2)c1
InChIInChI=1S/C17H16O4/c1-11(18)20-15-8-4-6-13(10-15)17-16(21-17)12-5-3-7-14(9-12)19-2/h3-10,16-17H,1-2H3
InChIKeyLYYIJWULBDZPKK-UHFFFAOYSA-N
XLogP3.43
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-3-(3-methoxyphenyl)oxirane-2-carboxylic acid
CID 95212337
[3-[(2R,4S)-4-hydroxy-7-methoxy-3,4-dihydro-2H-chromen-2-yl]phenyl] acetate
CID 821291
[(2S,3R)-3-(3-methoxyphenyl)oxiran-2-yl]-phenylmethanone
CID 102325705
[3-(6-methoxynaphthalen-2-yl)phenyl] acetate
CID 57307184
[3-(1,3-oxathiolan-2-yl)phenyl] acetate
CID 11550342
[3-[4-hydroxy-1-(3-methoxyphenyl)-3-(2-methylpropanoyl)-5-oxo-2H-pyrrol-2-yl]phenyl] acetate
CID 108687996
ethane;(3-methoxyphenyl) methyl carbonate
CID 91439212
1-[(1S,2S)-2-(3-methoxyphenyl)cyclopropyl]ethanone
CID 28912388
[3-[1-(3-methoxyphenyl)cyclohexyl]phenyl] acetate
CID 20746508
[3-[(2R)-piperidin-2-yl]phenyl] acetate
CID 131481230
(2S,3S)-2-(3,5-dimethoxyphenyl)-3-phenyloxirane
CID 131844967
methyl (2R,3R)-2-(3-methoxyphenyl)-4-methylidene-5-oxooxolane-3-carboxylate
CID 101100237

Frequently Asked Questions

What is the IUPAC name of [3-[3-(3-methoxyphenyl)oxiran-2-yl]phenyl] acetate?
The IUPAC name of [3-[3-(3-methoxyphenyl)oxiran-2-yl]phenyl] acetate (CID 54059922) is [3-[3-(3-methoxyphenyl)oxiran-2-yl]phenyl] acetate.
What is the SMILES notation for [3-[3-(3-methoxyphenyl)oxiran-2-yl]phenyl] acetate?
The canonical SMILES for [3-[3-(3-methoxyphenyl)oxiran-2-yl]phenyl] acetate is COc1cccc(C2OC2c2cccc(OC(C)=O)c2)c1.
What is the InChIKey of [3-[3-(3-methoxyphenyl)oxiran-2-yl]phenyl] acetate?
The InChIKey is LYYIJWULBDZPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4/c1-11(18)20-15-8-4-6-13(10-15)17-16(21-17)12-5-3-7-14(9-12)19-2/h3-10,16-17H,1-2H3.
What are the key properties of [3-[3-(3-methoxyphenyl)oxiran-2-yl]phenyl] acetate?
[3-[3-(3-methoxyphenyl)oxiran-2-yl]phenyl] acetate has a molecular weight of 284.31 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(3-methoxyphenyl)oxiran-2-yl]phenyl] acetate is sourced from PubChem (CID 54059922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).