5-[2-(4-chloro-3,5-dimethylphenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile

C23H27ClN2O4 — CID 19115526

IUPAC5-[2-(4-chloro-3,5-dimethylphenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile
SMILESCCCCCn1c(O)c(C(=O)C(C)Oc2cc(C)c(Cl)c(C)c2)c(C)c(C#N)c1=O
InChIInChI=1S/C23H27ClN2O4/c1-6-7-8-9-26-22(28)18(12-25)15(4)19(23(26)29)21(27)16(5)30-17-10-13(2)20(24)14(3)11-17/h10-11,16,29H,6-9H2,1-5H3
InChIKeyXNKUPGZWYFTOCD-UHFFFAOYSA-N
MW430.93 g/mol
LogP4.84
Rot. Bonds8

About 5-[2-(4-chloro-3,5-dimethylphenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile

5-[2-(4-chloro-3,5-dimethylphenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile (PubChem CID 19115526) has the molecular formula C23H27ClN2O4 and a molecular weight of 430.93 g/mol. Its IUPAC name is 5-[2-(4-chloro-3,5-dimethylphenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[2-(4-chloro-3,5-dimethylphenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile
PubChem CID19115526
Molecular FormulaC23H27ClN2O4
Molecular Weight430.93 g/mol
Exact Mass430.17
IUPAC Name5-[2-(4-chloro-3,5-dimethylphenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile
SMILESCCCCCn1c(O)c(C(=O)C(C)Oc2cc(C)c(Cl)c(C)c2)c(C)c(C#N)c1=O
InChIInChI=1S/C23H27ClN2O4/c1-6-7-8-9-26-22(28)18(12-25)15(4)19(23(26)29)21(27)16(5)30-17-10-13(2)20(24)14(3)11-17/h10-11,16,29H,6-9H2,1-5H3
InChIKeyXNKUPGZWYFTOCD-UHFFFAOYSA-N
XLogP4.84
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.93
LogP ≤ 54.84
H-Bond Donors ≤ 51
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 5-[2-(4-chloro-3,5-dimethylphenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile?
The IUPAC name of 5-[2-(4-chloro-3,5-dimethylphenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile (CID 19115526) is 5-[2-(4-chloro-3,5-dimethylphenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile.
What is the SMILES notation for 5-[2-(4-chloro-3,5-dimethylphenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile?
The canonical SMILES for 5-[2-(4-chloro-3,5-dimethylphenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile is CCCCCn1c(O)c(C(=O)C(C)Oc2cc(C)c(Cl)c(C)c2)c(C)c(C#N)c1=O.
What is the InChIKey of 5-[2-(4-chloro-3,5-dimethylphenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile?
The InChIKey is XNKUPGZWYFTOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O4/c1-6-7-8-9-26-22(28)18(12-25)15(4)19(23(26)29)21(27)16(5)30-17-10-13(2)20(24)14(3)11-17/h10-11,16,29H,6-9H2,1-5H3.
What are the key properties of 5-[2-(4-chloro-3,5-dimethylphenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile?
5-[2-(4-chloro-3,5-dimethylphenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile has a molecular weight of 430.93 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-chloro-3,5-dimethylphenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile is sourced from PubChem (CID 19115526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).