N-[4-[2-[4-(5-chloro-2,6-dimethyl-4-oxo-1H-pyridin-3-yl)phenyl]ethynyl]phenyl]acetamide

C23H19ClN2O2 — CID 44529086

IUPACN-[4-[2-[4-(5-chloro-2,6-dimethyl-4-oxo-1H-pyridin-3-yl)phenyl]ethynyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C#Cc2ccc(-c3c(C)[nH]c(C)c(Cl)c3=O)cc2)cc1
InChIInChI=1S/C23H19ClN2O2/c1-14-21(23(28)22(24)15(2)25-14)19-10-6-17(7-11-19)4-5-18-8-12-20(13-9-18)26-16(3)27/h6-13H,1-3H3,(H,25,28)(H,26,27)
InChIKeyZCLOZWFPFZUBMQ-UHFFFAOYSA-N
MW390.87 g/mol
LogP4.67
Rot. Bonds2

About N-[4-[2-[4-(5-chloro-2,6-dimethyl-4-oxo-1H-pyridin-3-yl)phenyl]ethynyl]phenyl]acetamide

N-[4-[2-[4-(5-chloro-2,6-dimethyl-4-oxo-1H-pyridin-3-yl)phenyl]ethynyl]phenyl]acetamide (PubChem CID 44529086) has the molecular formula C23H19ClN2O2 and a molecular weight of 390.87 g/mol. Its IUPAC name is N-[4-[2-[4-(5-chloro-2,6-dimethyl-4-oxo-1H-pyridin-3-yl)phenyl]ethynyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[4-(5-chloro-2,6-dimethyl-4-oxo-1H-pyridin-3-yl)phenyl]ethynyl]phenyl]acetamide
PubChem CID44529086
Molecular FormulaC23H19ClN2O2
Molecular Weight390.87 g/mol
Exact Mass390.11
IUPAC NameN-[4-[2-[4-(5-chloro-2,6-dimethyl-4-oxo-1H-pyridin-3-yl)phenyl]ethynyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C#Cc2ccc(-c3c(C)[nH]c(C)c(Cl)c3=O)cc2)cc1
InChIInChI=1S/C23H19ClN2O2/c1-14-21(23(28)22(24)15(2)25-14)19-10-6-17(7-11-19)4-5-18-8-12-20(13-9-18)26-16(3)27/h6-13H,1-3H3,(H,25,28)(H,26,27)
InChIKeyZCLOZWFPFZUBMQ-UHFFFAOYSA-N
XLogP4.67
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(5-chloro-2,6-dimethyl-4-oxo-1H-pyridin-3-yl)phenyl]ethynyl]phenyl]acetamide?
The IUPAC name of N-[4-[2-[4-(5-chloro-2,6-dimethyl-4-oxo-1H-pyridin-3-yl)phenyl]ethynyl]phenyl]acetamide (CID 44529086) is N-[4-[2-[4-(5-chloro-2,6-dimethyl-4-oxo-1H-pyridin-3-yl)phenyl]ethynyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[2-[4-(5-chloro-2,6-dimethyl-4-oxo-1H-pyridin-3-yl)phenyl]ethynyl]phenyl]acetamide?
The canonical SMILES for N-[4-[2-[4-(5-chloro-2,6-dimethyl-4-oxo-1H-pyridin-3-yl)phenyl]ethynyl]phenyl]acetamide is CC(=O)Nc1ccc(C#Cc2ccc(-c3c(C)[nH]c(C)c(Cl)c3=O)cc2)cc1.
What is the InChIKey of N-[4-[2-[4-(5-chloro-2,6-dimethyl-4-oxo-1H-pyridin-3-yl)phenyl]ethynyl]phenyl]acetamide?
The InChIKey is ZCLOZWFPFZUBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O2/c1-14-21(23(28)22(24)15(2)25-14)19-10-6-17(7-11-19)4-5-18-8-12-20(13-9-18)26-16(3)27/h6-13H,1-3H3,(H,25,28)(H,26,27).
What are the key properties of N-[4-[2-[4-(5-chloro-2,6-dimethyl-4-oxo-1H-pyridin-3-yl)phenyl]ethynyl]phenyl]acetamide?
N-[4-[2-[4-(5-chloro-2,6-dimethyl-4-oxo-1H-pyridin-3-yl)phenyl]ethynyl]phenyl]acetamide has a molecular weight of 390.87 g/mol, XLogP of 4.67, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-(5-chloro-2,6-dimethyl-4-oxo-1H-pyridin-3-yl)phenyl]ethynyl]phenyl]acetamide is sourced from PubChem (CID 44529086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).