5-(3,5-dichloro-4-propoxybenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile

C22H22Cl2N2O5 — CID 19116502

IUPAC5-(3,5-dichloro-4-propoxybenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile
SMILESCCCOc1c(Cl)cc(C(=O)c2c(C)c(C#N)c(=O)n(CC3CCCO3)c2O)cc1Cl
InChIInChI=1S/C22H22Cl2N2O5/c1-3-6-31-20-16(23)8-13(9-17(20)24)19(27)18-12(2)15(10-25)21(28)26(22(18)29)11-14-5-4-7-30-14/h8-9,14,29H,3-7,11H2,1-2H3
InChIKeyUEEKDXDWHRZOCY-UHFFFAOYSA-N
MW465.33 g/mol
LogP4.24
Rot. Bonds7

About 5-(3,5-dichloro-4-propoxybenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile

5-(3,5-dichloro-4-propoxybenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile (PubChem CID 19116502) has the molecular formula C22H22Cl2N2O5 and a molecular weight of 465.33 g/mol. Its IUPAC name is 5-(3,5-dichloro-4-propoxybenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-(3,5-dichloro-4-propoxybenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile
PubChem CID19116502
Molecular FormulaC22H22Cl2N2O5
Molecular Weight465.33 g/mol
Exact Mass464.09
IUPAC Name5-(3,5-dichloro-4-propoxybenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile
SMILESCCCOc1c(Cl)cc(C(=O)c2c(C)c(C#N)c(=O)n(CC3CCCO3)c2O)cc1Cl
InChIInChI=1S/C22H22Cl2N2O5/c1-3-6-31-20-16(23)8-13(9-17(20)24)19(27)18-12(2)15(10-25)21(28)26(22(18)29)11-14-5-4-7-30-14/h8-9,14,29H,3-7,11H2,1-2H3
InChIKeyUEEKDXDWHRZOCY-UHFFFAOYSA-N
XLogP4.24
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.33
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dichloro-4-propoxybenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile?
The IUPAC name of 5-(3,5-dichloro-4-propoxybenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile (CID 19116502) is 5-(3,5-dichloro-4-propoxybenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 5-(3,5-dichloro-4-propoxybenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile?
The canonical SMILES for 5-(3,5-dichloro-4-propoxybenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile is CCCOc1c(Cl)cc(C(=O)c2c(C)c(C#N)c(=O)n(CC3CCCO3)c2O)cc1Cl.
What is the InChIKey of 5-(3,5-dichloro-4-propoxybenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile?
The InChIKey is UEEKDXDWHRZOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N2O5/c1-3-6-31-20-16(23)8-13(9-17(20)24)19(27)18-12(2)15(10-25)21(28)26(22(18)29)11-14-5-4-7-30-14/h8-9,14,29H,3-7,11H2,1-2H3.
What are the key properties of 5-(3,5-dichloro-4-propoxybenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile?
5-(3,5-dichloro-4-propoxybenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile has a molecular weight of 465.33 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dichloro-4-propoxybenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 19116502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).