(4-ethoxy-3-methylphenyl)-(oxiran-2-yl)methanone

C12H14O3 — CID 116826439

IUPAC(4-ethoxy-3-methylphenyl)-(oxiran-2-yl)methanone
SMILESCCOc1ccc(C(=O)C2CO2)cc1C
InChIInChI=1S/C12H14O3/c1-3-14-10-5-4-9(6-8(10)2)12(13)11-7-15-11/h4-6,11H,3,7H2,1-2H3
InChIKeyKJRJUPMGPUOUFL-UHFFFAOYSA-N
MW206.24 g/mol
LogP1.98
Rot. Bonds4

About (4-ethoxy-3-methylphenyl)-(oxiran-2-yl)methanone

(4-ethoxy-3-methylphenyl)-(oxiran-2-yl)methanone (PubChem CID 116826439) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is (4-ethoxy-3-methylphenyl)-(oxiran-2-yl)methanone.

Molecular Properties

Compound Name(4-ethoxy-3-methylphenyl)-(oxiran-2-yl)methanone
PubChem CID116826439
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name(4-ethoxy-3-methylphenyl)-(oxiran-2-yl)methanone
SMILESCCOc1ccc(C(=O)C2CO2)cc1C
InChIInChI=1S/C12H14O3/c1-3-14-10-5-4-9(6-8(10)2)12(13)11-7-15-11/h4-6,11H,3,7H2,1-2H3
InChIKeyKJRJUPMGPUOUFL-UHFFFAOYSA-N
XLogP1.98
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-ethoxy-3-methylphenyl)-piperidin-4-ylmethanone
CID 82295897
2-(4-ethoxy-3-methylbenzoyl)cyclopropane-1-carboxylic acid
CID 116918521
2-(4-ethoxy-3-methylphenyl)-2-oxoacetamide
CID 116924441
1-(4-ethoxy-3-methylphenyl)-2-sulfanylethanone
CID 116829864
2-bromo-1-(4-ethoxy-3-methylphenyl)ethanone
CID 82482827
(E)-4-(4-ethoxy-3-methylphenyl)-4-oxobut-2-enoic acid
CID 82051437
1,4-dioxan-2-yl-(2-ethoxy-5-methylphenyl)methanone
CID 62799914
(4-ethoxy-3-methylphenyl)-[1-(hydroxymethyl)cyclobutyl]methanone
CID 116921953
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-ethoxy-3-methylbenzamide
CID 86937944
N-(2-acetamidoethyl)-4-ethoxy-3-methylbenzamide
CID 110762173
(4-ethoxy-3-methylphenyl)-(4-ethylsulfonylpiperazin-1-yl)methanone
CID 110804678
4-ethoxy-N'-hydroxy-3-methylbenzenecarboximidamide
CID 60929088

Frequently Asked Questions

What is the IUPAC name of (4-ethoxy-3-methylphenyl)-(oxiran-2-yl)methanone?
The IUPAC name of (4-ethoxy-3-methylphenyl)-(oxiran-2-yl)methanone (CID 116826439) is (4-ethoxy-3-methylphenyl)-(oxiran-2-yl)methanone.
What is the SMILES notation for (4-ethoxy-3-methylphenyl)-(oxiran-2-yl)methanone?
The canonical SMILES for (4-ethoxy-3-methylphenyl)-(oxiran-2-yl)methanone is CCOc1ccc(C(=O)C2CO2)cc1C.
What is the InChIKey of (4-ethoxy-3-methylphenyl)-(oxiran-2-yl)methanone?
The InChIKey is KJRJUPMGPUOUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-3-14-10-5-4-9(6-8(10)2)12(13)11-7-15-11/h4-6,11H,3,7H2,1-2H3.
What are the key properties of (4-ethoxy-3-methylphenyl)-(oxiran-2-yl)methanone?
(4-ethoxy-3-methylphenyl)-(oxiran-2-yl)methanone has a molecular weight of 206.24 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxy-3-methylphenyl)-(oxiran-2-yl)methanone is sourced from PubChem (CID 116826439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).