4-(1,3-benzodioxol-5-yl)-6-phenyl-1H-pyridin-2-one

C18H13NO3 — CID 10379516

IUPAC4-(1,3-benzodioxol-5-yl)-6-phenyl-1H-pyridin-2-one
SMILESO=c1cc(-c2ccc3c(c2)OCO3)cc(-c2ccccc2)[nH]1
InChIInChI=1S/C18H13NO3/c20-18-10-14(8-15(19-18)12-4-2-1-3-5-12)13-6-7-16-17(9-13)22-11-21-16/h1-10H,11H2,(H,19,20)
InChIKeyXNGSHLQBTBCGOE-UHFFFAOYSA-N
MW291.31 g/mol
LogP3.44
Rot. Bonds2

About 4-(1,3-benzodioxol-5-yl)-6-phenyl-1H-pyridin-2-one

4-(1,3-benzodioxol-5-yl)-6-phenyl-1H-pyridin-2-one (PubChem CID 10379516) has the molecular formula C18H13NO3 and a molecular weight of 291.31 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-6-phenyl-1H-pyridin-2-one.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-6-phenyl-1H-pyridin-2-one
PubChem CID10379516
Molecular FormulaC18H13NO3
Molecular Weight291.31 g/mol
Exact Mass291.09
IUPAC Name4-(1,3-benzodioxol-5-yl)-6-phenyl-1H-pyridin-2-one
SMILESO=c1cc(-c2ccc3c(c2)OCO3)cc(-c2ccccc2)[nH]1
InChIInChI=1S/C18H13NO3/c20-18-10-14(8-15(19-18)12-4-2-1-3-5-12)13-6-7-16-17(9-13)22-11-21-16/h1-10H,11H2,(H,19,20)
InChIKeyXNGSHLQBTBCGOE-UHFFFAOYSA-N
XLogP3.44
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-6-phenyl-1H-pyridin-2-one?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-6-phenyl-1H-pyridin-2-one (CID 10379516) is 4-(1,3-benzodioxol-5-yl)-6-phenyl-1H-pyridin-2-one.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-6-phenyl-1H-pyridin-2-one?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-6-phenyl-1H-pyridin-2-one is O=c1cc(-c2ccc3c(c2)OCO3)cc(-c2ccccc2)[nH]1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-6-phenyl-1H-pyridin-2-one?
The InChIKey is XNGSHLQBTBCGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO3/c20-18-10-14(8-15(19-18)12-4-2-1-3-5-12)13-6-7-16-17(9-13)22-11-21-16/h1-10H,11H2,(H,19,20).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-6-phenyl-1H-pyridin-2-one?
4-(1,3-benzodioxol-5-yl)-6-phenyl-1H-pyridin-2-one has a molecular weight of 291.31 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-6-phenyl-1H-pyridin-2-one is sourced from PubChem (CID 10379516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).