2-butoxy-6-(3-chloro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)pyridine-3-carbonitrile

C24H23ClN2O4S — CID 70273576

IUPAC2-butoxy-6-(3-chloro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)pyridine-3-carbonitrile
SMILESCCCCOc1nc(-c2ccc(OC)c(Cl)c2)c(-c2ccc(S(C)(=O)=O)cc2)cc1C#N
InChIInChI=1S/C24H23ClN2O4S/c1-4-5-12-31-24-18(15-26)13-20(16-6-9-19(10-7-16)32(3,28)29)23(27-24)17-8-11-22(30-2)21(25)14-17/h6-11,13-14H,4-5,12H2,1-3H3
InChIKeyPEAGNQJIYHGDLL-UHFFFAOYSA-N
MW470.98 g/mol
LogP5.53
Rot. Bonds8

About 2-butoxy-6-(3-chloro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)pyridine-3-carbonitrile

2-butoxy-6-(3-chloro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)pyridine-3-carbonitrile (PubChem CID 70273576) has the molecular formula C24H23ClN2O4S and a molecular weight of 470.98 g/mol. Its IUPAC name is 2-butoxy-6-(3-chloro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-butoxy-6-(3-chloro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)pyridine-3-carbonitrile
PubChem CID70273576
Molecular FormulaC24H23ClN2O4S
Molecular Weight470.98 g/mol
Exact Mass470.11
IUPAC Name2-butoxy-6-(3-chloro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)pyridine-3-carbonitrile
SMILESCCCCOc1nc(-c2ccc(OC)c(Cl)c2)c(-c2ccc(S(C)(=O)=O)cc2)cc1C#N
InChIInChI=1S/C24H23ClN2O4S/c1-4-5-12-31-24-18(15-26)13-20(16-6-9-19(10-7-16)32(3,28)29)23(27-24)17-8-11-22(30-2)21(25)14-17/h6-11,13-14H,4-5,12H2,1-3H3
InChIKeyPEAGNQJIYHGDLL-UHFFFAOYSA-N
XLogP5.53
TPSA89.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.98
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-butoxy-6-(3-chloro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)pyridine-3-carbonitrile?
The IUPAC name of 2-butoxy-6-(3-chloro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)pyridine-3-carbonitrile (CID 70273576) is 2-butoxy-6-(3-chloro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-butoxy-6-(3-chloro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-butoxy-6-(3-chloro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)pyridine-3-carbonitrile is CCCCOc1nc(-c2ccc(OC)c(Cl)c2)c(-c2ccc(S(C)(=O)=O)cc2)cc1C#N.
What is the InChIKey of 2-butoxy-6-(3-chloro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)pyridine-3-carbonitrile?
The InChIKey is PEAGNQJIYHGDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O4S/c1-4-5-12-31-24-18(15-26)13-20(16-6-9-19(10-7-16)32(3,28)29)23(27-24)17-8-11-22(30-2)21(25)14-17/h6-11,13-14H,4-5,12H2,1-3H3.
What are the key properties of 2-butoxy-6-(3-chloro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)pyridine-3-carbonitrile?
2-butoxy-6-(3-chloro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)pyridine-3-carbonitrile has a molecular weight of 470.98 g/mol, XLogP of 5.53, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-6-(3-chloro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)pyridine-3-carbonitrile is sourced from PubChem (CID 70273576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).