1-[2-acetyl-4-(3,4-diacetylphenoxy)phenyl]-2-methylpropan-1-one

C22H22O5 — CID 167100895

IUPAC1-[2-acetyl-4-(3,4-diacetylphenoxy)phenyl]-2-methylpropan-1-one
SMILESCC(=O)c1ccc(Oc2ccc(C(=O)C(C)C)c(C(C)=O)c2)cc1C(C)=O
InChIInChI=1S/C22H22O5/c1-12(2)22(26)19-9-7-17(11-21(19)15(5)25)27-16-6-8-18(13(3)23)20(10-16)14(4)24/h6-12H,1-5H3
InChIKeyDMNBRVJNTCCRKI-UHFFFAOYSA-N
MW366.41 g/mol
LogP4.93
Rot. Bonds7

About 1-[2-acetyl-4-(3,4-diacetylphenoxy)phenyl]-2-methylpropan-1-one

1-[2-acetyl-4-(3,4-diacetylphenoxy)phenyl]-2-methylpropan-1-one (PubChem CID 167100895) has the molecular formula C22H22O5 and a molecular weight of 366.41 g/mol. Its IUPAC name is 1-[2-acetyl-4-(3,4-diacetylphenoxy)phenyl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[2-acetyl-4-(3,4-diacetylphenoxy)phenyl]-2-methylpropan-1-one
PubChem CID167100895
Molecular FormulaC22H22O5
Molecular Weight366.41 g/mol
Exact Mass366.15
IUPAC Name1-[2-acetyl-4-(3,4-diacetylphenoxy)phenyl]-2-methylpropan-1-one
SMILESCC(=O)c1ccc(Oc2ccc(C(=O)C(C)C)c(C(C)=O)c2)cc1C(C)=O
InChIInChI=1S/C22H22O5/c1-12(2)22(26)19-9-7-17(11-21(19)15(5)25)27-16-6-8-18(13(3)23)20(10-16)14(4)24/h6-12H,1-5H3
InChIKeyDMNBRVJNTCCRKI-UHFFFAOYSA-N
XLogP4.93
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-acetyl-4-(3,4-diacetylphenoxy)phenyl]ethanone
CID 142513728
1-(2-acetyl-4-methylphenyl)-2-methylpropan-1-one
CID 177054489
1-(2-acetyl-4-aminophenyl)-2-methylpropan-1-one
CID 177054609
1-(2-hydroxy-5-methoxyphenyl)-2-methylpropan-1-one
CID 15267102
1-[2-(2-methylbutyl)-4-phenoxyphenyl]ethanone
CID 155782277
1-[3-(3,5-diacetylphenoxy)-5-(2-methylpropanoyl)phenyl]-2-methylpropan-1-one
CID 155206864
1-[3-acetyl-5-[3-acetyl-5-(2-methylpropanoyl)phenoxy]phenyl]-2-methylpropan-1-one
CID 167100943
1-(2-fluoro-5-methoxyphenyl)-2-methylpropan-1-one
CID 83388472
1-[2-hydroxy-4-(4-phenoxyphenoxy)phenyl]ethanone
CID 166874046
1-[2-chloro-4-(4-chlorophenoxy)phenyl]ethanone
CID 677479
1-[2-amino-5-(3-propan-2-ylphenoxy)phenyl]ethanone
CID 104613187
1-[2-amino-5-(4-iodophenoxy)phenyl]ethanone
CID 104613269

Frequently Asked Questions

What is the IUPAC name of 1-[2-acetyl-4-(3,4-diacetylphenoxy)phenyl]-2-methylpropan-1-one?
The IUPAC name of 1-[2-acetyl-4-(3,4-diacetylphenoxy)phenyl]-2-methylpropan-1-one (CID 167100895) is 1-[2-acetyl-4-(3,4-diacetylphenoxy)phenyl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[2-acetyl-4-(3,4-diacetylphenoxy)phenyl]-2-methylpropan-1-one?
The canonical SMILES for 1-[2-acetyl-4-(3,4-diacetylphenoxy)phenyl]-2-methylpropan-1-one is CC(=O)c1ccc(Oc2ccc(C(=O)C(C)C)c(C(C)=O)c2)cc1C(C)=O.
What is the InChIKey of 1-[2-acetyl-4-(3,4-diacetylphenoxy)phenyl]-2-methylpropan-1-one?
The InChIKey is DMNBRVJNTCCRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O5/c1-12(2)22(26)19-9-7-17(11-21(19)15(5)25)27-16-6-8-18(13(3)23)20(10-16)14(4)24/h6-12H,1-5H3.
What are the key properties of 1-[2-acetyl-4-(3,4-diacetylphenoxy)phenyl]-2-methylpropan-1-one?
1-[2-acetyl-4-(3,4-diacetylphenoxy)phenyl]-2-methylpropan-1-one has a molecular weight of 366.41 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-acetyl-4-(3,4-diacetylphenoxy)phenyl]-2-methylpropan-1-one is sourced from PubChem (CID 167100895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).