1-[3-(2-acetyl-5-tert-butylphenoxy)phenyl]ethanone

C20H22O3 — CID 90463690

IUPAC1-[3-(2-acetyl-5-tert-butylphenoxy)phenyl]ethanone
SMILESCC(=O)c1cccc(Oc2cc(C(C)(C)C)ccc2C(C)=O)c1
InChIInChI=1S/C20H22O3/c1-13(21)15-7-6-8-17(11-15)23-19-12-16(20(3,4)5)9-10-18(19)14(2)22/h6-12H,1-5H3
InChIKeyQPXVCNQBEXVCHB-UHFFFAOYSA-N
MW310.39 g/mol
LogP5.18
Rot. Bonds4

About 1-[3-(2-acetyl-5-tert-butylphenoxy)phenyl]ethanone

1-[3-(2-acetyl-5-tert-butylphenoxy)phenyl]ethanone (PubChem CID 90463690) has the molecular formula C20H22O3 and a molecular weight of 310.39 g/mol. Its IUPAC name is 1-[3-(2-acetyl-5-tert-butylphenoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-(2-acetyl-5-tert-butylphenoxy)phenyl]ethanone
PubChem CID90463690
Molecular FormulaC20H22O3
Molecular Weight310.39 g/mol
Exact Mass310.16
IUPAC Name1-[3-(2-acetyl-5-tert-butylphenoxy)phenyl]ethanone
SMILESCC(=O)c1cccc(Oc2cc(C(C)(C)C)ccc2C(C)=O)c1
InChIInChI=1S/C20H22O3/c1-13(21)15-7-6-8-17(11-15)23-19-12-16(20(3,4)5)9-10-18(19)14(2)22/h6-12H,1-5H3
InChIKeyQPXVCNQBEXVCHB-UHFFFAOYSA-N
XLogP5.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.39
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(2-aminophenoxy)phenyl]ethanone
CID 154186967
1-[3-(2-fluoro-3-methylphenoxy)phenyl]ethanone
CID 107658623
3-(4-acetyl-2-fluorophenoxy)benzoic acid
CID 61395599
1-[3-(2,5-dibromo-4-methoxyphenoxy)phenyl]ethanone
CID 79403294
1-(4-tert-butyl-2-methylphenyl)ethanone;methane
CID 161237791
1-(3-hydroperoxyphenyl)ethanone
CID 21289599
(3-acetylphenyl) carbonochloridate
CID 13097700
3-(3-acetylphenoxy)-2,2-dimethylpropanoic acid
CID 79623207
1-[3-(4-bromo-2-fluorophenoxy)phenyl]ethanone
CID 79167211
1-(6-tert-butylnaphthalen-2-yl)ethanone
CID 59199741
N-(3-acetylphenyl)-4-tert-butylbenzamide
CID 722882
3-(3-acetylphenoxy)-4-methylbenzonitrile
CID 107658586

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-acetyl-5-tert-butylphenoxy)phenyl]ethanone?
The IUPAC name of 1-[3-(2-acetyl-5-tert-butylphenoxy)phenyl]ethanone (CID 90463690) is 1-[3-(2-acetyl-5-tert-butylphenoxy)phenyl]ethanone.
What is the SMILES notation for 1-[3-(2-acetyl-5-tert-butylphenoxy)phenyl]ethanone?
The canonical SMILES for 1-[3-(2-acetyl-5-tert-butylphenoxy)phenyl]ethanone is CC(=O)c1cccc(Oc2cc(C(C)(C)C)ccc2C(C)=O)c1.
What is the InChIKey of 1-[3-(2-acetyl-5-tert-butylphenoxy)phenyl]ethanone?
The InChIKey is QPXVCNQBEXVCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O3/c1-13(21)15-7-6-8-17(11-15)23-19-12-16(20(3,4)5)9-10-18(19)14(2)22/h6-12H,1-5H3.
What are the key properties of 1-[3-(2-acetyl-5-tert-butylphenoxy)phenyl]ethanone?
1-[3-(2-acetyl-5-tert-butylphenoxy)phenyl]ethanone has a molecular weight of 310.39 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-acetyl-5-tert-butylphenoxy)phenyl]ethanone is sourced from PubChem (CID 90463690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).