2,3-dihydro-1,4-benzodioxin-5-yl-(2,5-dimethylphenyl)methanone

C17H16O3 — CID 105085688

IUPAC2,3-dihydro-1,4-benzodioxin-5-yl-(2,5-dimethylphenyl)methanone
SMILESCc1ccc(C)c(C(=O)c2cccc3c2OCCO3)c1
InChIInChI=1S/C17H16O3/c1-11-6-7-12(2)14(10-11)16(18)13-4-3-5-15-17(13)20-9-8-19-15/h3-7,10H,8-9H2,1-2H3
InChIKeyOBTXOQAZXJOCPS-UHFFFAOYSA-N
MW268.31 g/mol
LogP3.31
Rot. Bonds2

About 2,3-dihydro-1,4-benzodioxin-5-yl-(2,5-dimethylphenyl)methanone

2,3-dihydro-1,4-benzodioxin-5-yl-(2,5-dimethylphenyl)methanone (PubChem CID 105085688) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-5-yl-(2,5-dimethylphenyl)methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-5-yl-(2,5-dimethylphenyl)methanone
PubChem CID105085688
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Name2,3-dihydro-1,4-benzodioxin-5-yl-(2,5-dimethylphenyl)methanone
SMILESCc1ccc(C)c(C(=O)c2cccc3c2OCCO3)c1
InChIInChI=1S/C17H16O3/c1-11-6-7-12(2)14(10-11)16(18)13-4-3-5-15-17(13)20-9-8-19-15/h3-7,10H,8-9H2,1-2H3
InChIKeyOBTXOQAZXJOCPS-UHFFFAOYSA-N
XLogP3.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-5-yl-(2,5-dimethylphenyl)methanone?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-5-yl-(2,5-dimethylphenyl)methanone (CID 105085688) is 2,3-dihydro-1,4-benzodioxin-5-yl-(2,5-dimethylphenyl)methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-5-yl-(2,5-dimethylphenyl)methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-5-yl-(2,5-dimethylphenyl)methanone is Cc1ccc(C)c(C(=O)c2cccc3c2OCCO3)c1.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-5-yl-(2,5-dimethylphenyl)methanone?
The InChIKey is OBTXOQAZXJOCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3/c1-11-6-7-12(2)14(10-11)16(18)13-4-3-5-15-17(13)20-9-8-19-15/h3-7,10H,8-9H2,1-2H3.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-5-yl-(2,5-dimethylphenyl)methanone?
2,3-dihydro-1,4-benzodioxin-5-yl-(2,5-dimethylphenyl)methanone has a molecular weight of 268.31 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-5-yl-(2,5-dimethylphenyl)methanone is sourced from PubChem (CID 105085688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).