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

C26H27ClN2O2 — CID 52947792

IUPAC3-[2-[4-(5-chloro-2,6-dimethyl-4-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1cccc(C=Cc2ccc(-c3c(C)[nH]c(C)c(Cl)c3=O)cc2)c1
InChIInChI=1S/C26H27ClN2O2/c1-5-29(6-2)26(31)22-9-7-8-20(16-22)11-10-19-12-14-21(15-13-19)23-17(3)28-18(4)24(27)25(23)30/h7-16H,5-6H2,1-4H3,(H,28,30)
InChIKeyJWYYATZLRSQBPB-UHFFFAOYSA-N
MW434.97 g/mol
LogP5.96
Rot. Bonds6

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

3-[2-[4-(5-chloro-2,6-dimethyl-4-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-N,N-diethylbenzamide (PubChem CID 52947792) has the molecular formula C26H27ClN2O2 and a molecular weight of 434.97 g/mol. Its IUPAC name is 3-[2-[4-(5-chloro-2,6-dimethyl-4-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-N,N-diethylbenzamide.

Molecular Properties

Compound Name3-[2-[4-(5-chloro-2,6-dimethyl-4-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-N,N-diethylbenzamide
PubChem CID52947792
Molecular FormulaC26H27ClN2O2
Molecular Weight434.97 g/mol
Exact Mass434.18
IUPAC Name3-[2-[4-(5-chloro-2,6-dimethyl-4-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1cccc(C=Cc2ccc(-c3c(C)[nH]c(C)c(Cl)c3=O)cc2)c1
InChIInChI=1S/C26H27ClN2O2/c1-5-29(6-2)26(31)22-9-7-8-20(16-22)11-10-19-12-14-21(15-13-19)23-17(3)28-18(4)24(27)25(23)30/h7-16H,5-6H2,1-4H3,(H,28,30)
InChIKeyJWYYATZLRSQBPB-UHFFFAOYSA-N
XLogP5.96
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.97
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(5-chloro-2,6-dimethyl-4-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-N,N-diethylbenzamide?
The IUPAC name of 3-[2-[4-(5-chloro-2,6-dimethyl-4-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-N,N-diethylbenzamide (CID 52947792) is 3-[2-[4-(5-chloro-2,6-dimethyl-4-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-N,N-diethylbenzamide.
What is the SMILES notation for 3-[2-[4-(5-chloro-2,6-dimethyl-4-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-N,N-diethylbenzamide?
The canonical SMILES for 3-[2-[4-(5-chloro-2,6-dimethyl-4-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-N,N-diethylbenzamide is CCN(CC)C(=O)c1cccc(C=Cc2ccc(-c3c(C)[nH]c(C)c(Cl)c3=O)cc2)c1.
What is the InChIKey of 3-[2-[4-(5-chloro-2,6-dimethyl-4-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-N,N-diethylbenzamide?
The InChIKey is JWYYATZLRSQBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O2/c1-5-29(6-2)26(31)22-9-7-8-20(16-22)11-10-19-12-14-21(15-13-19)23-17(3)28-18(4)24(27)25(23)30/h7-16H,5-6H2,1-4H3,(H,28,30).
What are the key properties of 3-[2-[4-(5-chloro-2,6-dimethyl-4-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-N,N-diethylbenzamide?
3-[2-[4-(5-chloro-2,6-dimethyl-4-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-N,N-diethylbenzamide has a molecular weight of 434.97 g/mol, XLogP of 5.96, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(5-chloro-2,6-dimethyl-4-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-N,N-diethylbenzamide is sourced from PubChem (CID 52947792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).