1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,5-dimethylphenyl)ethanone

C18H18O3 — CID 62538671

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,5-dimethylphenyl)ethanone
SMILESCc1ccc(C)c(CC(=O)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C18H18O3/c1-12-3-4-13(2)15(9-12)10-16(19)14-5-6-17-18(11-14)21-8-7-20-17/h3-6,9,11H,7-8,10H2,1-2H3
InChIKeyBCZORBOLNFTMAN-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.50
Rot. Bonds3

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,5-dimethylphenyl)ethanone

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,5-dimethylphenyl)ethanone (PubChem CID 62538671) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,5-dimethylphenyl)ethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,5-dimethylphenyl)ethanone
PubChem CID62538671
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,5-dimethylphenyl)ethanone
SMILESCc1ccc(C)c(CC(=O)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C18H18O3/c1-12-3-4-13(2)15(9-12)10-16(19)14-5-6-17-18(11-14)21-8-7-20-17/h3-6,9,11H,7-8,10H2,1-2H3
InChIKeyBCZORBOLNFTMAN-UHFFFAOYSA-N
XLogP3.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dihydro-2H-chromen-6-yl)-2-(2,5-dimethylphenyl)ethanone
CID 63492348
2,3-dihydro-1,4-benzodioxin-6-yl-[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methanone
CID 25469740
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methylphenyl)butane-1,4-dione
CID 90354493
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7212502
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)sulfonylethanone
CID 2738487
(2,5-dimethylphenyl)methyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 55324270
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,4-dimethylphenyl)sulfanylethanone
CID 7456338
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropanoic acid
CID 116917934
2-(2,5-dimethylphenyl)-1-(4-propan-2-ylphenyl)ethanone
CID 63411827
1-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)butan-1-one
CID 3271959
2-(4-bromo-2-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 115801790
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylpyrazol-4-yl)ethanone
CID 114965179

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,5-dimethylphenyl)ethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,5-dimethylphenyl)ethanone (CID 62538671) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,5-dimethylphenyl)ethanone.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,5-dimethylphenyl)ethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,5-dimethylphenyl)ethanone is Cc1ccc(C)c(CC(=O)c2ccc3c(c2)OCCO3)c1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,5-dimethylphenyl)ethanone?
The InChIKey is BCZORBOLNFTMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3/c1-12-3-4-13(2)15(9-12)10-16(19)14-5-6-17-18(11-14)21-8-7-20-17/h3-6,9,11H,7-8,10H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,5-dimethylphenyl)ethanone?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,5-dimethylphenyl)ethanone has a molecular weight of 282.34 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,5-dimethylphenyl)ethanone is sourced from PubChem (CID 62538671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).