[3-(acetyloxymethyl)-2-[2-(4-methylphenoxy)ethoxy]phenyl]methyl acetate

C21H24O6 — CID 118047643

IUPAC[3-(acetyloxymethyl)-2-[2-(4-methylphenoxy)ethoxy]phenyl]methyl acetate
SMILESCC(=O)OCc1cccc(COC(C)=O)c1OCCOc1ccc(C)cc1
InChIInChI=1S/C21H24O6/c1-15-7-9-20(10-8-15)24-11-12-25-21-18(13-26-16(2)22)5-4-6-19(21)14-27-17(3)23/h4-10H,11-14H2,1-3H3
InChIKeyMZKAAJWADLAHNJ-UHFFFAOYSA-N
MW372.42 g/mol
LogP3.58
Rot. Bonds9

About [3-(acetyloxymethyl)-2-[2-(4-methylphenoxy)ethoxy]phenyl]methyl acetate

[3-(acetyloxymethyl)-2-[2-(4-methylphenoxy)ethoxy]phenyl]methyl acetate (PubChem CID 118047643) has the molecular formula C21H24O6 and a molecular weight of 372.42 g/mol. Its IUPAC name is [3-(acetyloxymethyl)-2-[2-(4-methylphenoxy)ethoxy]phenyl]methyl acetate.

Molecular Properties

Compound Name[3-(acetyloxymethyl)-2-[2-(4-methylphenoxy)ethoxy]phenyl]methyl acetate
PubChem CID118047643
Molecular FormulaC21H24O6
Molecular Weight372.42 g/mol
Exact Mass372.16
IUPAC Name[3-(acetyloxymethyl)-2-[2-(4-methylphenoxy)ethoxy]phenyl]methyl acetate
SMILESCC(=O)OCc1cccc(COC(C)=O)c1OCCOc1ccc(C)cc1
InChIInChI=1S/C21H24O6/c1-15-7-9-20(10-8-15)24-11-12-25-21-18(13-26-16(2)22)5-4-6-19(21)14-27-17(3)23/h4-10H,11-14H2,1-3H3
InChIKeyMZKAAJWADLAHNJ-UHFFFAOYSA-N
XLogP3.58
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-(acetyloxymethyl)-2-[2-(4-methylphenoxy)ethoxy]phenyl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6-methylnaphthalen-1-yl)methyl acetate
CID 13499502
2-[4-(4-methylbenzoyl)phenoxy]ethyl acetate
CID 141354412
2-(4-phenylphenoxy)ethyl acetate
CID 101023594
2-(4-methylphenoxy)ethyl 2-phenylacetate
CID 55319310
3-methoxy-2-[2-(4-methylphenoxy)ethoxy]benzoic acid
CID 20991667
2-[2-(4-methylphenoxy)acetyl]oxyethyl 2-(4-methylphenoxy)acetate
CID 90306782
[8-(acetyloxymethyl)naphthalen-1-yl]methyl acetate
CID 102370759
(4-propoxyphenyl)methyl acetate
CID 150263336
3-[2-(4-methylphenoxy)ethoxy]benzohydrazide
CID 63575513
[3-[4-(2-aminoethoxy)-2,6-dimethylphenyl]-2-methylphenyl]methyl acetate
CID 58083163
1-methyl-4-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]benzene
CID 22218704
1,3,5-trimethyl-2-[2-(4-methylphenoxy)ethoxy]benzene
CID 143724561

Frequently Asked Questions

What is the IUPAC name of [3-(acetyloxymethyl)-2-[2-(4-methylphenoxy)ethoxy]phenyl]methyl acetate?
The IUPAC name of [3-(acetyloxymethyl)-2-[2-(4-methylphenoxy)ethoxy]phenyl]methyl acetate (CID 118047643) is [3-(acetyloxymethyl)-2-[2-(4-methylphenoxy)ethoxy]phenyl]methyl acetate.
What is the SMILES notation for [3-(acetyloxymethyl)-2-[2-(4-methylphenoxy)ethoxy]phenyl]methyl acetate?
The canonical SMILES for [3-(acetyloxymethyl)-2-[2-(4-methylphenoxy)ethoxy]phenyl]methyl acetate is CC(=O)OCc1cccc(COC(C)=O)c1OCCOc1ccc(C)cc1.
What is the InChIKey of [3-(acetyloxymethyl)-2-[2-(4-methylphenoxy)ethoxy]phenyl]methyl acetate?
The InChIKey is MZKAAJWADLAHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O6/c1-15-7-9-20(10-8-15)24-11-12-25-21-18(13-26-16(2)22)5-4-6-19(21)14-27-17(3)23/h4-10H,11-14H2,1-3H3.
What are the key properties of [3-(acetyloxymethyl)-2-[2-(4-methylphenoxy)ethoxy]phenyl]methyl acetate?
[3-(acetyloxymethyl)-2-[2-(4-methylphenoxy)ethoxy]phenyl]methyl acetate has a molecular weight of 372.42 g/mol, XLogP of 3.58, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(acetyloxymethyl)-2-[2-(4-methylphenoxy)ethoxy]phenyl]methyl acetate is sourced from PubChem (CID 118047643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).