3-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-4,6-dimethyl-1H-pyridin-2-one

C17H15NO4 — CID 5331583

IUPAC3-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-4,6-dimethyl-1H-pyridin-2-one
SMILESCc1cc(C)c(C(=O)/C=C/c2ccc3c(c2)OCO3)c(=O)[nH]1
InChIInChI=1S/C17H15NO4/c1-10-7-11(2)18-17(20)16(10)13(19)5-3-12-4-6-14-15(8-12)22-9-21-14/h3-8H,9H2,1-2H3,(H,18,20)/b5-3+
InChIKeyUUJYHBSJIHQNEH-HWKANZROSA-N
MW297.31 g/mol
LogP2.62
Rot. Bonds3

About 3-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-4,6-dimethyl-1H-pyridin-2-one

3-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-4,6-dimethyl-1H-pyridin-2-one (PubChem CID 5331583) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is 3-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-4,6-dimethyl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-4,6-dimethyl-1H-pyridin-2-one
PubChem CID5331583
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Name3-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-4,6-dimethyl-1H-pyridin-2-one
SMILESCc1cc(C)c(C(=O)/C=C/c2ccc3c(c2)OCO3)c(=O)[nH]1
InChIInChI=1S/C17H15NO4/c1-10-7-11(2)18-17(20)16(10)13(19)5-3-12-4-6-14-15(8-12)22-9-21-14/h3-8H,9H2,1-2H3,(H,18,20)/b5-3+
InChIKeyUUJYHBSJIHQNEH-HWKANZROSA-N
XLogP2.62
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-4,6-dimethyl-1H-pyridin-2-one?
The IUPAC name of 3-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-4,6-dimethyl-1H-pyridin-2-one (CID 5331583) is 3-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-4,6-dimethyl-1H-pyridin-2-one.
What is the SMILES notation for 3-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-4,6-dimethyl-1H-pyridin-2-one?
The canonical SMILES for 3-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-4,6-dimethyl-1H-pyridin-2-one is Cc1cc(C)c(C(=O)/C=C/c2ccc3c(c2)OCO3)c(=O)[nH]1.
What is the InChIKey of 3-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-4,6-dimethyl-1H-pyridin-2-one?
The InChIKey is UUJYHBSJIHQNEH-HWKANZROSA-N. The full InChI is InChI=1S/C17H15NO4/c1-10-7-11(2)18-17(20)16(10)13(19)5-3-12-4-6-14-15(8-12)22-9-21-14/h3-8H,9H2,1-2H3,(H,18,20)/b5-3+.
What are the key properties of 3-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-4,6-dimethyl-1H-pyridin-2-one?
3-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-4,6-dimethyl-1H-pyridin-2-one has a molecular weight of 297.31 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-4,6-dimethyl-1H-pyridin-2-one is sourced from PubChem (CID 5331583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).