1-(4-benzoylphenyl)-2-hydroxy-2-methyl-3-(oxolan-2-yloxy)propan-1-one

C21H22O5 — CID 19878501

IUPAC1-(4-benzoylphenyl)-2-hydroxy-2-methyl-3-(oxolan-2-yloxy)propan-1-one
SMILESCC(O)(COC1CCCO1)C(=O)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C21H22O5/c1-21(24,14-26-18-8-5-13-25-18)20(23)17-11-9-16(10-12-17)19(22)15-6-3-2-4-7-15/h2-4,6-7,9-12,18,24H,5,8,13-14H2,1H3
InChIKeyJCXXLYUGIKXRPY-UHFFFAOYSA-N
MW354.40 g/mol
LogP3.00
Rot. Bonds7

About 1-(4-benzoylphenyl)-2-hydroxy-2-methyl-3-(oxolan-2-yloxy)propan-1-one

1-(4-benzoylphenyl)-2-hydroxy-2-methyl-3-(oxolan-2-yloxy)propan-1-one (PubChem CID 19878501) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is 1-(4-benzoylphenyl)-2-hydroxy-2-methyl-3-(oxolan-2-yloxy)propan-1-one.

Molecular Properties

Compound Name1-(4-benzoylphenyl)-2-hydroxy-2-methyl-3-(oxolan-2-yloxy)propan-1-one
PubChem CID19878501
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Name1-(4-benzoylphenyl)-2-hydroxy-2-methyl-3-(oxolan-2-yloxy)propan-1-one
SMILESCC(O)(COC1CCCO1)C(=O)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C21H22O5/c1-21(24,14-26-18-8-5-13-25-18)20(23)17-11-9-16(10-12-17)19(22)15-6-3-2-4-7-15/h2-4,6-7,9-12,18,24H,5,8,13-14H2,1H3
InChIKeyJCXXLYUGIKXRPY-UHFFFAOYSA-N
XLogP3.00
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoylphenyl)-2-hydroxy-2-methyl-3-(oxolan-2-yloxy)propan-1-one?
The IUPAC name of 1-(4-benzoylphenyl)-2-hydroxy-2-methyl-3-(oxolan-2-yloxy)propan-1-one (CID 19878501) is 1-(4-benzoylphenyl)-2-hydroxy-2-methyl-3-(oxolan-2-yloxy)propan-1-one.
What is the SMILES notation for 1-(4-benzoylphenyl)-2-hydroxy-2-methyl-3-(oxolan-2-yloxy)propan-1-one?
The canonical SMILES for 1-(4-benzoylphenyl)-2-hydroxy-2-methyl-3-(oxolan-2-yloxy)propan-1-one is CC(O)(COC1CCCO1)C(=O)c1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of 1-(4-benzoylphenyl)-2-hydroxy-2-methyl-3-(oxolan-2-yloxy)propan-1-one?
The InChIKey is JCXXLYUGIKXRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O5/c1-21(24,14-26-18-8-5-13-25-18)20(23)17-11-9-16(10-12-17)19(22)15-6-3-2-4-7-15/h2-4,6-7,9-12,18,24H,5,8,13-14H2,1H3.
What are the key properties of 1-(4-benzoylphenyl)-2-hydroxy-2-methyl-3-(oxolan-2-yloxy)propan-1-one?
1-(4-benzoylphenyl)-2-hydroxy-2-methyl-3-(oxolan-2-yloxy)propan-1-one has a molecular weight of 354.40 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoylphenyl)-2-hydroxy-2-methyl-3-(oxolan-2-yloxy)propan-1-one is sourced from PubChem (CID 19878501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).