1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-4-ylbutane-1,4-dione

C17H15NO4 — CID 78320076

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-4-ylbutane-1,4-dione
SMILESO=C(CCC(=O)c1ccc2c(c1)OCCO2)c1ccncc1
InChIInChI=1S/C17H15NO4/c19-14(12-5-7-18-8-6-12)2-3-15(20)13-1-4-16-17(11-13)22-10-9-21-16/h1,4-8,11H,2-3,9-10H2
InChIKeyOVGOCMHTDAEGSN-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.70
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-4-ylbutane-1,4-dione

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-4-ylbutane-1,4-dione (PubChem CID 78320076) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-4-ylbutane-1,4-dione.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-4-ylbutane-1,4-dione
PubChem CID78320076
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-4-ylbutane-1,4-dione
SMILESO=C(CCC(=O)c1ccc2c(c1)OCCO2)c1ccncc1
InChIInChI=1S/C17H15NO4/c19-14(12-5-7-18-8-6-12)2-3-15(20)13-1-4-16-17(11-13)22-10-9-21-16/h1,4-8,11H,2-3,9-10H2
InChIKeyOVGOCMHTDAEGSN-UHFFFAOYSA-N
XLogP2.70
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-4-ylbutane-1,4-dione?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-4-ylbutane-1,4-dione (CID 78320076) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-4-ylbutane-1,4-dione.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-4-ylbutane-1,4-dione?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-4-ylbutane-1,4-dione is O=C(CCC(=O)c1ccc2c(c1)OCCO2)c1ccncc1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-4-ylbutane-1,4-dione?
The InChIKey is OVGOCMHTDAEGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4/c19-14(12-5-7-18-8-6-12)2-3-15(20)13-1-4-16-17(11-13)22-10-9-21-16/h1,4-8,11H,2-3,9-10H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-4-ylbutane-1,4-dione?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-4-ylbutane-1,4-dione has a molecular weight of 297.31 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-4-ylbutane-1,4-dione is sourced from PubChem (CID 78320076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).