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

C25H28Cl2N2O5 — CID 19116478

IUPAC5-(3,5-dichloro-4-hexoxybenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile
SMILESCCCCCCOc1c(Cl)cc(C(=O)c2c(C)c(C#N)c(=O)n(CC3CCCO3)c2O)cc1Cl
InChIInChI=1S/C25H28Cl2N2O5/c1-3-4-5-6-9-34-23-19(26)11-16(12-20(23)27)22(30)21-15(2)18(13-28)24(31)29(25(21)32)14-17-8-7-10-33-17/h11-12,17,32H,3-10,14H2,1-2H3
InChIKeyYQQRGFXWPYNUDY-UHFFFAOYSA-N
MW507.41 g/mol
LogP5.41
Rot. Bonds10

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

5-(3,5-dichloro-4-hexoxybenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile (PubChem CID 19116478) has the molecular formula C25H28Cl2N2O5 and a molecular weight of 507.41 g/mol. Its IUPAC name is 5-(3,5-dichloro-4-hexoxybenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-(3,5-dichloro-4-hexoxybenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile
PubChem CID19116478
Molecular FormulaC25H28Cl2N2O5
Molecular Weight507.41 g/mol
Exact Mass506.14
IUPAC Name5-(3,5-dichloro-4-hexoxybenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile
SMILESCCCCCCOc1c(Cl)cc(C(=O)c2c(C)c(C#N)c(=O)n(CC3CCCO3)c2O)cc1Cl
InChIInChI=1S/C25H28Cl2N2O5/c1-3-4-5-6-9-34-23-19(26)11-16(12-20(23)27)22(30)21-15(2)18(13-28)24(31)29(25(21)32)14-17-8-7-10-33-17/h11-12,17,32H,3-10,14H2,1-2H3
InChIKeyYQQRGFXWPYNUDY-UHFFFAOYSA-N
XLogP5.41
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.41
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dichloro-4-hexoxybenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile?
The IUPAC name of 5-(3,5-dichloro-4-hexoxybenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile (CID 19116478) is 5-(3,5-dichloro-4-hexoxybenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 5-(3,5-dichloro-4-hexoxybenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile?
The canonical SMILES for 5-(3,5-dichloro-4-hexoxybenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile is CCCCCCOc1c(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-hexoxybenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile?
The InChIKey is YQQRGFXWPYNUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2N2O5/c1-3-4-5-6-9-34-23-19(26)11-16(12-20(23)27)22(30)21-15(2)18(13-28)24(31)29(25(21)32)14-17-8-7-10-33-17/h11-12,17,32H,3-10,14H2,1-2H3.
What are the key properties of 5-(3,5-dichloro-4-hexoxybenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile?
5-(3,5-dichloro-4-hexoxybenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile has a molecular weight of 507.41 g/mol, XLogP of 5.41, 10 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-hexoxybenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 19116478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).