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

C17H22O3 — CID 65350847

IUPAC2,3-dihydro-1,4-benzodioxin-3-yl-(4-ethylcyclohexyl)methanone
SMILESCCC1CCC(C(=O)C2COc3ccccc3O2)CC1
InChIInChI=1S/C17H22O3/c1-2-12-7-9-13(10-8-12)17(18)16-11-19-14-5-3-4-6-15(14)20-16/h3-6,12-13,16H,2,7-11H2,1H3
InChIKeyPPSJHFJVZZSFQL-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.61
Rot. Bonds3

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

2,3-dihydro-1,4-benzodioxin-3-yl-(4-ethylcyclohexyl)methanone (PubChem CID 65350847) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-3-yl-(4-ethylcyclohexyl)methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-3-yl-(4-ethylcyclohexyl)methanone
PubChem CID65350847
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name2,3-dihydro-1,4-benzodioxin-3-yl-(4-ethylcyclohexyl)methanone
SMILESCCC1CCC(C(=O)C2COc3ccccc3O2)CC1
InChIInChI=1S/C17H22O3/c1-2-12-7-9-13(10-8-12)17(18)16-11-19-14-5-3-4-6-15(14)20-16/h3-6,12-13,16H,2,7-11H2,1H3
InChIKeyPPSJHFJVZZSFQL-UHFFFAOYSA-N
XLogP3.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,3-dihydro-1,4-benzodioxin-3-yl(oxolan-3-yl)methanone
CID 65351166
N-ethyl-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 134057912
(3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
CID 159952677
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-ethylpentan-1-one
CID 82919719
3-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-oxopropanoic acid
CID 170887001
potassium 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 19205447
(3S)-N,N-di(propan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 95989083
2,3-dihydro-1,4-benzodioxin-3-yl-(5-ethylthiophen-2-yl)methanone
CID 43338852
3-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxypropyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7503554
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778831
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778829
(3S)-N-[(2S)-pentan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 956466

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-yl-(4-ethylcyclohexyl)methanone?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-yl-(4-ethylcyclohexyl)methanone (CID 65350847) is 2,3-dihydro-1,4-benzodioxin-3-yl-(4-ethylcyclohexyl)methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-3-yl-(4-ethylcyclohexyl)methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-3-yl-(4-ethylcyclohexyl)methanone is CCC1CCC(C(=O)C2COc3ccccc3O2)CC1.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-3-yl-(4-ethylcyclohexyl)methanone?
The InChIKey is PPSJHFJVZZSFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3/c1-2-12-7-9-13(10-8-12)17(18)16-11-19-14-5-3-4-6-15(14)20-16/h3-6,12-13,16H,2,7-11H2,1H3.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-3-yl-(4-ethylcyclohexyl)methanone?
2,3-dihydro-1,4-benzodioxin-3-yl-(4-ethylcyclohexyl)methanone has a molecular weight of 274.36 g/mol, XLogP of 3.61, 3 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-3-yl-(4-ethylcyclohexyl)methanone is sourced from PubChem (CID 65350847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).