1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(2-methylphenyl)butane-1,4-dione

C19H18O4 — CID 90363736

IUPAC1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(2-methylphenyl)butane-1,4-dione
SMILESCc1ccccc1C(=O)CCC(=O)c1cccc2c1OCCO2
InChIInChI=1S/C19H18O4/c1-13-5-2-3-6-14(13)16(20)9-10-17(21)15-7-4-8-18-19(15)23-12-11-22-18/h2-8H,9-12H2,1H3
InChIKeySXONMSSBUAIYHH-UHFFFAOYSA-N
MW310.35 g/mol
LogP3.61
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(2-methylphenyl)butane-1,4-dione

1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(2-methylphenyl)butane-1,4-dione (PubChem CID 90363736) has the molecular formula C19H18O4 and a molecular weight of 310.35 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(2-methylphenyl)butane-1,4-dione.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(2-methylphenyl)butane-1,4-dione
PubChem CID90363736
Molecular FormulaC19H18O4
Molecular Weight310.35 g/mol
Exact Mass310.12
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(2-methylphenyl)butane-1,4-dione
SMILESCc1ccccc1C(=O)CCC(=O)c1cccc2c1OCCO2
InChIInChI=1S/C19H18O4/c1-13-5-2-3-6-14(13)16(20)9-10-17(21)15-7-4-8-18-19(15)23-12-11-22-18/h2-8H,9-12H2,1H3
InChIKeySXONMSSBUAIYHH-UHFFFAOYSA-N
XLogP3.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(3-methylphenyl)butane-1,4-dione
CID 90363738
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione
CID 90363742
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-methylsulfonylbutan-1-one
CID 105084270
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-pyrimidin-4-ylbutane-1,4-dione
CID 90363740
2,3-dihydro-1,4-benzodioxin-5-yl-(2,5-dimethylphenyl)methanone
CID 105085688
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 103023819
2-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanone
CID 61078419
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-thiophen-2-ylethanone
CID 61056888
1-(3,4-dihydro-2H-chromen-6-yl)-4-(2-methylphenyl)butane-1,4-dione
CID 90355177
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(4-methyl-1,3-thiazol-2-yl)ethanone
CID 105120682
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylprop-2-en-1-one
CID 105113038
N-(2-amino-6-methylphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 43614559

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(2-methylphenyl)butane-1,4-dione?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(2-methylphenyl)butane-1,4-dione (CID 90363736) is 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(2-methylphenyl)butane-1,4-dione.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(2-methylphenyl)butane-1,4-dione?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(2-methylphenyl)butane-1,4-dione is Cc1ccccc1C(=O)CCC(=O)c1cccc2c1OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(2-methylphenyl)butane-1,4-dione?
The InChIKey is SXONMSSBUAIYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O4/c1-13-5-2-3-6-14(13)16(20)9-10-17(21)15-7-4-8-18-19(15)23-12-11-22-18/h2-8H,9-12H2,1H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(2-methylphenyl)butane-1,4-dione?
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(2-methylphenyl)butane-1,4-dione has a molecular weight of 310.35 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(2-methylphenyl)butane-1,4-dione is sourced from PubChem (CID 90363736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).