1-[4-[3-[4-acetyl-2-(trideuteriomethoxy)phenoxy]propoxy]-3-ethoxyphenyl]ethanone

C22H26O6 — CID 169432690

IUPAC1-[4-[3-[4-acetyl-2-(trideuteriomethoxy)phenoxy]propoxy]-3-ethoxyphenyl]ethanone
SMILES[2H]C([2H])([2H])Oc1cc(C(C)=O)ccc1OCCCOc1ccc(C(C)=O)cc1OCC
InChIInChI=1S/C22H26O6/c1-5-26-22-14-18(16(3)24)8-10-20(22)28-12-6-11-27-19-9-7-17(15(2)23)13-21(19)25-4/h7-10,13-14H,5-6,11-12H2,1-4H3/i4D3
InChIKeyALHUJISDLAJHLL-GKOSEXJESA-N
MW389.46 g/mol
LogP4.35
Rot. Bonds12

About 1-[4-[3-[4-acetyl-2-(trideuteriomethoxy)phenoxy]propoxy]-3-ethoxyphenyl]ethanone

1-[4-[3-[4-acetyl-2-(trideuteriomethoxy)phenoxy]propoxy]-3-ethoxyphenyl]ethanone (PubChem CID 169432690) has the molecular formula C22H26O6 and a molecular weight of 389.46 g/mol. Its IUPAC name is 1-[4-[3-[4-acetyl-2-(trideuteriomethoxy)phenoxy]propoxy]-3-ethoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[4-acetyl-2-(trideuteriomethoxy)phenoxy]propoxy]-3-ethoxyphenyl]ethanone
PubChem CID169432690
Molecular FormulaC22H26O6
Molecular Weight389.46 g/mol
Exact Mass389.19
IUPAC Name1-[4-[3-[4-acetyl-2-(trideuteriomethoxy)phenoxy]propoxy]-3-ethoxyphenyl]ethanone
SMILES[2H]C([2H])([2H])Oc1cc(C(C)=O)ccc1OCCCOc1ccc(C(C)=O)cc1OCC
InChIInChI=1S/C22H26O6/c1-5-26-22-14-18(16(3)24)8-10-20(22)28-12-6-11-27-19-9-7-17(15(2)23)13-21(19)25-4/h7-10,13-14H,5-6,11-12H2,1-4H3/i4D3
InChIKeyALHUJISDLAJHLL-GKOSEXJESA-N
XLogP4.35
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-methoxy-4-(3-methoxypropoxy)phenyl]ethanone
CID 60778711
1-(3,4-diheptoxyphenyl)ethanone
CID 23127596
1-[3,4-di(nonoxy)phenyl]ethanone
CID 23127426
1-(3-butoxy-4-methoxyphenyl)ethanone
CID 21189688
6-(4-acetyl-2-methoxyphenoxy)hexan-2-one
CID 62029689
bis(3,4-diethoxyphenyl)methanone
CID 135325793
1-(4-butoxy-3-ethoxyphenyl)propan-1-one
CID 83952161
3-ethoxy-4-(4-methoxybutoxy)benzoic acid
CID 104647711
1-[3-methoxy-4-(3-methylsulfonylpropoxy)phenyl]ethanone
CID 63191642
3-[2-(4-acetyl-2-methoxyphenoxy)acetyl]oxypropyl 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 24677627
N'-(4-butoxy-3-methoxybenzoyl)-3-ethoxy-4-methoxybenzohydrazide
CID 24553442
1,4-bis(4-ethoxy-3-methoxyphenyl)-2,3-dimethylbut-2-ene-1,4-dione
CID 85391342

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-acetyl-2-(trideuteriomethoxy)phenoxy]propoxy]-3-ethoxyphenyl]ethanone?
The IUPAC name of 1-[4-[3-[4-acetyl-2-(trideuteriomethoxy)phenoxy]propoxy]-3-ethoxyphenyl]ethanone (CID 169432690) is 1-[4-[3-[4-acetyl-2-(trideuteriomethoxy)phenoxy]propoxy]-3-ethoxyphenyl]ethanone.
What is the SMILES notation for 1-[4-[3-[4-acetyl-2-(trideuteriomethoxy)phenoxy]propoxy]-3-ethoxyphenyl]ethanone?
The canonical SMILES for 1-[4-[3-[4-acetyl-2-(trideuteriomethoxy)phenoxy]propoxy]-3-ethoxyphenyl]ethanone is [2H]C([2H])([2H])Oc1cc(C(C)=O)ccc1OCCCOc1ccc(C(C)=O)cc1OCC.
What is the InChIKey of 1-[4-[3-[4-acetyl-2-(trideuteriomethoxy)phenoxy]propoxy]-3-ethoxyphenyl]ethanone?
The InChIKey is ALHUJISDLAJHLL-GKOSEXJESA-N. The full InChI is InChI=1S/C22H26O6/c1-5-26-22-14-18(16(3)24)8-10-20(22)28-12-6-11-27-19-9-7-17(15(2)23)13-21(19)25-4/h7-10,13-14H,5-6,11-12H2,1-4H3/i4D3.
What are the key properties of 1-[4-[3-[4-acetyl-2-(trideuteriomethoxy)phenoxy]propoxy]-3-ethoxyphenyl]ethanone?
1-[4-[3-[4-acetyl-2-(trideuteriomethoxy)phenoxy]propoxy]-3-ethoxyphenyl]ethanone has a molecular weight of 389.46 g/mol, XLogP of 4.35, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[4-acetyl-2-(trideuteriomethoxy)phenoxy]propoxy]-3-ethoxyphenyl]ethanone is sourced from PubChem (CID 169432690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).