2-(2-chlorophenyl)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanone

C14H15ClO4 — CID 162342905

IUPAC2-(2-chlorophenyl)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanone
SMILESCC12COC(C(=O)Cc3ccccc3Cl)(OC1)OC2
InChIInChI=1S/C14H15ClO4/c1-13-7-17-14(18-8-13,19-9-13)12(16)6-10-4-2-3-5-11(10)15/h2-5H,6-9H2,1H3
InChIKeyWRLYNZACVCLYIP-UHFFFAOYSA-N
MW282.72 g/mol
LogP2.19
Rot. Bonds3

About 2-(2-chlorophenyl)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanone

2-(2-chlorophenyl)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanone (PubChem CID 162342905) has the molecular formula C14H15ClO4 and a molecular weight of 282.72 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanone.

Molecular Properties

Compound Name2-(2-chlorophenyl)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanone
PubChem CID162342905
Molecular FormulaC14H15ClO4
Molecular Weight282.72 g/mol
Exact Mass282.07
IUPAC Name2-(2-chlorophenyl)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanone
SMILESCC12COC(C(=O)Cc3ccccc3Cl)(OC1)OC2
InChIInChI=1S/C14H15ClO4/c1-13-7-17-14(18-8-13,19-9-13)12(16)6-10-4-2-3-5-11(10)15/h2-5H,6-9H2,1H3
InChIKeyWRLYNZACVCLYIP-UHFFFAOYSA-N
XLogP2.19
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.72
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-chlorophenyl)-1-(1-phenylcyclopropyl)ethanone
CID 62881925
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2-(2-chlorophenyl)-1-(3-ethylpyrrolidin-3-yl)ethanone
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2-(2-chlorophenyl)-1-(4-propylpiperidin-4-yl)ethanone
CID 116569209
sodium;2-(2-chlorophenyl)acetic acid;hydride
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2-(2-chlorophenyl)-1-(2-methylpyrrolidin-3-yl)ethanone
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2-(2-chlorophenyl)-N-(2-oxopropyl)acetamide
CID 64996556
2-(2-chlorophenyl)-N-[(3R,4S)-3-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 135118571
2-(2-chlorophenyl)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
CID 103727404
N-(3-acetamidophenyl)-2-(2-chlorophenyl)acetamide
CID 7914432
2-(2-chlorophenyl)acetic acid;sulfuric acid
CID 158269272
4-[(2-chlorophenyl)methoxy]butan-2-one
CID 62030218

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanone?
The IUPAC name of 2-(2-chlorophenyl)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanone (CID 162342905) is 2-(2-chlorophenyl)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanone.
What is the SMILES notation for 2-(2-chlorophenyl)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanone?
The canonical SMILES for 2-(2-chlorophenyl)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanone is CC12COC(C(=O)Cc3ccccc3Cl)(OC1)OC2.
What is the InChIKey of 2-(2-chlorophenyl)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanone?
The InChIKey is WRLYNZACVCLYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClO4/c1-13-7-17-14(18-8-13,19-9-13)12(16)6-10-4-2-3-5-11(10)15/h2-5H,6-9H2,1H3.
What are the key properties of 2-(2-chlorophenyl)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanone?
2-(2-chlorophenyl)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanone has a molecular weight of 282.72 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanone is sourced from PubChem (CID 162342905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).