3-diethoxyphosphoryl-2-(furan-2-yl)-6-methyl-1H-pyridin-4-one

C14H18NO5P — CID 102093330

IUPAC3-diethoxyphosphoryl-2-(furan-2-yl)-6-methyl-1H-pyridin-4-one
SMILESCCOP(=O)(OCC)c1c(-c2ccco2)[nH]c(C)cc1=O
InChIInChI=1S/C14H18NO5P/c1-4-19-21(17,20-5-2)14-11(16)9-10(3)15-13(14)12-7-6-8-18-12/h6-9H,4-5H2,1-3H3,(H,15,16)
InChIKeyZIOJOKLGJWPAMI-UHFFFAOYSA-N
MW311.27 g/mol
LogP2.83
Rot. Bonds6

About 3-diethoxyphosphoryl-2-(furan-2-yl)-6-methyl-1H-pyridin-4-one

3-diethoxyphosphoryl-2-(furan-2-yl)-6-methyl-1H-pyridin-4-one (PubChem CID 102093330) has the molecular formula C14H18NO5P and a molecular weight of 311.27 g/mol. Its IUPAC name is 3-diethoxyphosphoryl-2-(furan-2-yl)-6-methyl-1H-pyridin-4-one.

Molecular Properties

Compound Name3-diethoxyphosphoryl-2-(furan-2-yl)-6-methyl-1H-pyridin-4-one
PubChem CID102093330
Molecular FormulaC14H18NO5P
Molecular Weight311.27 g/mol
Exact Mass311.09
IUPAC Name3-diethoxyphosphoryl-2-(furan-2-yl)-6-methyl-1H-pyridin-4-one
SMILESCCOP(=O)(OCC)c1c(-c2ccco2)[nH]c(C)cc1=O
InChIInChI=1S/C14H18NO5P/c1-4-19-21(17,20-5-2)14-11(16)9-10(3)15-13(14)12-7-6-8-18-12/h6-9H,4-5H2,1-3H3,(H,15,16)
InChIKeyZIOJOKLGJWPAMI-UHFFFAOYSA-N
XLogP2.83
TPSA81.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.27
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-diethoxyphosphoryl-2-(furan-2-yl)-6-methyl-1H-pyridin-4-one?
The IUPAC name of 3-diethoxyphosphoryl-2-(furan-2-yl)-6-methyl-1H-pyridin-4-one (CID 102093330) is 3-diethoxyphosphoryl-2-(furan-2-yl)-6-methyl-1H-pyridin-4-one.
What is the SMILES notation for 3-diethoxyphosphoryl-2-(furan-2-yl)-6-methyl-1H-pyridin-4-one?
The canonical SMILES for 3-diethoxyphosphoryl-2-(furan-2-yl)-6-methyl-1H-pyridin-4-one is CCOP(=O)(OCC)c1c(-c2ccco2)[nH]c(C)cc1=O.
What is the InChIKey of 3-diethoxyphosphoryl-2-(furan-2-yl)-6-methyl-1H-pyridin-4-one?
The InChIKey is ZIOJOKLGJWPAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18NO5P/c1-4-19-21(17,20-5-2)14-11(16)9-10(3)15-13(14)12-7-6-8-18-12/h6-9H,4-5H2,1-3H3,(H,15,16).
What are the key properties of 3-diethoxyphosphoryl-2-(furan-2-yl)-6-methyl-1H-pyridin-4-one?
3-diethoxyphosphoryl-2-(furan-2-yl)-6-methyl-1H-pyridin-4-one has a molecular weight of 311.27 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diethoxyphosphoryl-2-(furan-2-yl)-6-methyl-1H-pyridin-4-one is sourced from PubChem (CID 102093330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).