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

C19H18O4 — CID 90363738

IUPAC1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(3-methylphenyl)butane-1,4-dione
SMILESCc1cccc(C(=O)CCC(=O)c2cccc3c2OCCO3)c1
InChIInChI=1S/C19H18O4/c1-13-4-2-5-14(12-13)16(20)8-9-17(21)15-6-3-7-18-19(15)23-11-10-22-18/h2-7,12H,8-11H2,1H3
InChIKeyLEQMVAWXLUKVOT-UHFFFAOYSA-N
MW310.35 g/mol
LogP3.61
Rot. Bonds5

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

1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(3-methylphenyl)butane-1,4-dione (PubChem CID 90363738) 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-(3-methylphenyl)butane-1,4-dione.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(3-methylphenyl)butane-1,4-dione
PubChem CID90363738
Molecular FormulaC19H18O4
Molecular Weight310.35 g/mol
Exact Mass310.12
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(3-methylphenyl)butane-1,4-dione
SMILESCc1cccc(C(=O)CCC(=O)c2cccc3c2OCCO3)c1
InChIInChI=1S/C19H18O4/c1-13-4-2-5-14(12-13)16(20)8-9-17(21)15-6-3-7-18-19(15)23-11-10-22-18/h2-7,12H,8-11H2,1H3
InChIKeyLEQMVAWXLUKVOT-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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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(3-methylphenyl)butane-1,4-dione?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(3-methylphenyl)butane-1,4-dione (CID 90363738) is 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(3-methylphenyl)butane-1,4-dione.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(3-methylphenyl)butane-1,4-dione?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(3-methylphenyl)butane-1,4-dione is Cc1cccc(C(=O)CCC(=O)c2cccc3c2OCCO3)c1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(3-methylphenyl)butane-1,4-dione?
The InChIKey is LEQMVAWXLUKVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O4/c1-13-4-2-5-14(12-13)16(20)8-9-17(21)15-6-3-7-18-19(15)23-11-10-22-18/h2-7,12H,8-11H2,1H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(3-methylphenyl)butane-1,4-dione?
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(3-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-(3-methylphenyl)butane-1,4-dione is sourced from PubChem (CID 90363738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).