5-(4-butoxy-3,5-dichlorobenzoyl)-1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile

C23H26Cl2N2O5 — CID 19117307

IUPAC5-(4-butoxy-3,5-dichlorobenzoyl)-1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCCCCOc1c(Cl)cc(C(=O)c2c(C)c(C#N)c(=O)n(CCCOCC)c2O)cc1Cl
InChIInChI=1S/C23H26Cl2N2O5/c1-4-6-10-32-21-17(24)11-15(12-18(21)25)20(28)19-14(3)16(13-26)22(29)27(23(19)30)8-7-9-31-5-2/h11-12,30H,4-10H2,1-3H3
InChIKeyCCKXFZQGZSHKLQ-UHFFFAOYSA-N
MW481.38 g/mol
LogP4.88
Rot. Bonds11

About 5-(4-butoxy-3,5-dichlorobenzoyl)-1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile

5-(4-butoxy-3,5-dichlorobenzoyl)-1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 19117307) has the molecular formula C23H26Cl2N2O5 and a molecular weight of 481.38 g/mol. Its IUPAC name is 5-(4-butoxy-3,5-dichlorobenzoyl)-1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-(4-butoxy-3,5-dichlorobenzoyl)-1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
PubChem CID19117307
Molecular FormulaC23H26Cl2N2O5
Molecular Weight481.38 g/mol
Exact Mass480.12
IUPAC Name5-(4-butoxy-3,5-dichlorobenzoyl)-1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCCCCOc1c(Cl)cc(C(=O)c2c(C)c(C#N)c(=O)n(CCCOCC)c2O)cc1Cl
InChIInChI=1S/C23H26Cl2N2O5/c1-4-6-10-32-21-17(24)11-15(12-18(21)25)20(28)19-14(3)16(13-26)22(29)27(23(19)30)8-7-9-31-5-2/h11-12,30H,4-10H2,1-3H3
InChIKeyCCKXFZQGZSHKLQ-UHFFFAOYSA-N
XLogP4.88
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.38
LogP ≤ 54.88
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-(4-butoxy-3,5-dichlorobenzoyl)-1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The IUPAC name of 5-(4-butoxy-3,5-dichlorobenzoyl)-1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (CID 19117307) is 5-(4-butoxy-3,5-dichlorobenzoyl)-1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 5-(4-butoxy-3,5-dichlorobenzoyl)-1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 5-(4-butoxy-3,5-dichlorobenzoyl)-1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is CCCCOc1c(Cl)cc(C(=O)c2c(C)c(C#N)c(=O)n(CCCOCC)c2O)cc1Cl.
What is the InChIKey of 5-(4-butoxy-3,5-dichlorobenzoyl)-1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The InChIKey is CCKXFZQGZSHKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2N2O5/c1-4-6-10-32-21-17(24)11-15(12-18(21)25)20(28)19-14(3)16(13-26)22(29)27(23(19)30)8-7-9-31-5-2/h11-12,30H,4-10H2,1-3H3.
What are the key properties of 5-(4-butoxy-3,5-dichlorobenzoyl)-1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
5-(4-butoxy-3,5-dichlorobenzoyl)-1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 481.38 g/mol, XLogP of 4.88, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butoxy-3,5-dichlorobenzoyl)-1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 19117307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).