7-[2-(2-acetylphenoxy)ethoxy]-3,4-dimethyl-2,3-dihydroinden-1-one

C21H22O4 — CID 16580744

IUPAC7-[2-(2-acetylphenoxy)ethoxy]-3,4-dimethyl-2,3-dihydroinden-1-one
SMILESCC(=O)c1ccccc1OCCOc1ccc(C)c2c1C(=O)CC2C
InChIInChI=1S/C21H22O4/c1-13-8-9-19(21-17(23)12-14(2)20(13)21)25-11-10-24-18-7-5-4-6-16(18)15(3)22/h4-9,14H,10-12H2,1-3H3
InChIKeyMYKYBGBPNZRGOA-UHFFFAOYSA-N
MW338.40 g/mol
LogP4.35
Rot. Bonds6

About 7-[2-(2-acetylphenoxy)ethoxy]-3,4-dimethyl-2,3-dihydroinden-1-one

7-[2-(2-acetylphenoxy)ethoxy]-3,4-dimethyl-2,3-dihydroinden-1-one (PubChem CID 16580744) has the molecular formula C21H22O4 and a molecular weight of 338.40 g/mol. Its IUPAC name is 7-[2-(2-acetylphenoxy)ethoxy]-3,4-dimethyl-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name7-[2-(2-acetylphenoxy)ethoxy]-3,4-dimethyl-2,3-dihydroinden-1-one
PubChem CID16580744
Molecular FormulaC21H22O4
Molecular Weight338.40 g/mol
Exact Mass338.15
IUPAC Name7-[2-(2-acetylphenoxy)ethoxy]-3,4-dimethyl-2,3-dihydroinden-1-one
SMILESCC(=O)c1ccccc1OCCOc1ccc(C)c2c1C(=O)CC2C
InChIInChI=1S/C21H22O4/c1-13-8-9-19(21-17(23)12-14(2)20(13)21)25-11-10-24-18-7-5-4-6-16(18)15(3)22/h4-9,14H,10-12H2,1-3H3
InChIKeyMYKYBGBPNZRGOA-UHFFFAOYSA-N
XLogP4.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl)oxy]-N-(2-methylphenyl)sulfonylacetamide
CID 167782230
(7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl) 2-(oxolan-2-ylmethoxy)benzoate
CID 24535197
1-[2-(2-acetylphenoxy)ethyl]-4-methylpyrrolidin-2-one
CID 63102457
1-[2-(2-iodoethoxy)phenyl]ethanone
CID 64788575
1-[2-[2-(3,5-difluorophenoxy)ethoxy]phenyl]ethanone
CID 62400880
1-[2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]propoxy]phenyl]ethanone
CID 7380245
1-[2-[2-[(6-methylcyclohex-3-en-1-yl)methoxy]ethoxy]phenyl]ethanone
CID 62030623
1-[2-[[2-[(2-acetylphenoxy)methyl]phenyl]methoxy]phenyl]ethanone
CID 13256788
1-[2-[2-(3-methylcyclohexyl)oxyethoxy]phenyl]ethanone
CID 43793785
1-[2-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]ethanone
CID 60628001
1-[2-[2-(2,6-dibromophenoxy)ethoxy]phenyl]ethanone
CID 63565850
1-[2-[2-(2-butoxyethoxy)ethoxy]phenyl]ethanone
CID 43793701

Frequently Asked Questions

What is the IUPAC name of 7-[2-(2-acetylphenoxy)ethoxy]-3,4-dimethyl-2,3-dihydroinden-1-one?
The IUPAC name of 7-[2-(2-acetylphenoxy)ethoxy]-3,4-dimethyl-2,3-dihydroinden-1-one (CID 16580744) is 7-[2-(2-acetylphenoxy)ethoxy]-3,4-dimethyl-2,3-dihydroinden-1-one.
What is the SMILES notation for 7-[2-(2-acetylphenoxy)ethoxy]-3,4-dimethyl-2,3-dihydroinden-1-one?
The canonical SMILES for 7-[2-(2-acetylphenoxy)ethoxy]-3,4-dimethyl-2,3-dihydroinden-1-one is CC(=O)c1ccccc1OCCOc1ccc(C)c2c1C(=O)CC2C.
What is the InChIKey of 7-[2-(2-acetylphenoxy)ethoxy]-3,4-dimethyl-2,3-dihydroinden-1-one?
The InChIKey is MYKYBGBPNZRGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O4/c1-13-8-9-19(21-17(23)12-14(2)20(13)21)25-11-10-24-18-7-5-4-6-16(18)15(3)22/h4-9,14H,10-12H2,1-3H3.
What are the key properties of 7-[2-(2-acetylphenoxy)ethoxy]-3,4-dimethyl-2,3-dihydroinden-1-one?
7-[2-(2-acetylphenoxy)ethoxy]-3,4-dimethyl-2,3-dihydroinden-1-one has a molecular weight of 338.40 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(2-acetylphenoxy)ethoxy]-3,4-dimethyl-2,3-dihydroinden-1-one is sourced from PubChem (CID 16580744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).