5-[3-(4-chloro-2-methylphenyl)-3-(4-methylsulfonylphenyl)propanoyl]-1-(2-ethoxyethyl)pyridin-2-one

C26H28ClNO5S — CID 66666839

IUPAC5-[3-(4-chloro-2-methylphenyl)-3-(4-methylsulfonylphenyl)propanoyl]-1-(2-ethoxyethyl)pyridin-2-one
SMILESCCOCCn1cc(C(=O)CC(c2ccc(S(C)(=O)=O)cc2)c2ccc(Cl)cc2C)ccc1=O
InChIInChI=1S/C26H28ClNO5S/c1-4-33-14-13-28-17-20(7-12-26(28)30)25(29)16-24(23-11-8-21(27)15-18(23)2)19-5-9-22(10-6-19)34(3,31)32/h5-12,15,17,24H,4,13-14,16H2,1-3H3
InChIKeyYYGTXGYSAMADAT-UHFFFAOYSA-N
MW502.03 g/mol
LogP4.66
Rot. Bonds10

About 5-[3-(4-chloro-2-methylphenyl)-3-(4-methylsulfonylphenyl)propanoyl]-1-(2-ethoxyethyl)pyridin-2-one

5-[3-(4-chloro-2-methylphenyl)-3-(4-methylsulfonylphenyl)propanoyl]-1-(2-ethoxyethyl)pyridin-2-one (PubChem CID 66666839) has the molecular formula C26H28ClNO5S and a molecular weight of 502.03 g/mol. Its IUPAC name is 5-[3-(4-chloro-2-methylphenyl)-3-(4-methylsulfonylphenyl)propanoyl]-1-(2-ethoxyethyl)pyridin-2-one.

Molecular Properties

Compound Name5-[3-(4-chloro-2-methylphenyl)-3-(4-methylsulfonylphenyl)propanoyl]-1-(2-ethoxyethyl)pyridin-2-one
PubChem CID66666839
Molecular FormulaC26H28ClNO5S
Molecular Weight502.03 g/mol
Exact Mass501.14
IUPAC Name5-[3-(4-chloro-2-methylphenyl)-3-(4-methylsulfonylphenyl)propanoyl]-1-(2-ethoxyethyl)pyridin-2-one
SMILESCCOCCn1cc(C(=O)CC(c2ccc(S(C)(=O)=O)cc2)c2ccc(Cl)cc2C)ccc1=O
InChIInChI=1S/C26H28ClNO5S/c1-4-33-14-13-28-17-20(7-12-26(28)30)25(29)16-24(23-11-8-21(27)15-18(23)2)19-5-9-22(10-6-19)34(3,31)32/h5-12,15,17,24H,4,13-14,16H2,1-3H3
InChIKeyYYGTXGYSAMADAT-UHFFFAOYSA-N
XLogP4.66
TPSA82.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.03
LogP ≤ 54.66
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 5-[3-(4-chloro-2-methylphenyl)-3-(4-methylsulfonylphenyl)propanoyl]-1-(2-ethoxyethyl)pyridin-2-one?
The IUPAC name of 5-[3-(4-chloro-2-methylphenyl)-3-(4-methylsulfonylphenyl)propanoyl]-1-(2-ethoxyethyl)pyridin-2-one (CID 66666839) is 5-[3-(4-chloro-2-methylphenyl)-3-(4-methylsulfonylphenyl)propanoyl]-1-(2-ethoxyethyl)pyridin-2-one.
What is the SMILES notation for 5-[3-(4-chloro-2-methylphenyl)-3-(4-methylsulfonylphenyl)propanoyl]-1-(2-ethoxyethyl)pyridin-2-one?
The canonical SMILES for 5-[3-(4-chloro-2-methylphenyl)-3-(4-methylsulfonylphenyl)propanoyl]-1-(2-ethoxyethyl)pyridin-2-one is CCOCCn1cc(C(=O)CC(c2ccc(S(C)(=O)=O)cc2)c2ccc(Cl)cc2C)ccc1=O.
What is the InChIKey of 5-[3-(4-chloro-2-methylphenyl)-3-(4-methylsulfonylphenyl)propanoyl]-1-(2-ethoxyethyl)pyridin-2-one?
The InChIKey is YYGTXGYSAMADAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClNO5S/c1-4-33-14-13-28-17-20(7-12-26(28)30)25(29)16-24(23-11-8-21(27)15-18(23)2)19-5-9-22(10-6-19)34(3,31)32/h5-12,15,17,24H,4,13-14,16H2,1-3H3.
What are the key properties of 5-[3-(4-chloro-2-methylphenyl)-3-(4-methylsulfonylphenyl)propanoyl]-1-(2-ethoxyethyl)pyridin-2-one?
5-[3-(4-chloro-2-methylphenyl)-3-(4-methylsulfonylphenyl)propanoyl]-1-(2-ethoxyethyl)pyridin-2-one has a molecular weight of 502.03 g/mol, XLogP of 4.66, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-chloro-2-methylphenyl)-3-(4-methylsulfonylphenyl)propanoyl]-1-(2-ethoxyethyl)pyridin-2-one is sourced from PubChem (CID 66666839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).