1-[(4-tert-butylphenyl)methyl]-3-[(2,3-dichlorophenyl)-hydroxymethyl]pyridin-4-one

C23H23Cl2NO2 — CID 50942851

IUPAC1-[(4-tert-butylphenyl)methyl]-3-[(2,3-dichlorophenyl)-hydroxymethyl]pyridin-4-one
SMILESCC(C)(C)c1ccc(Cn2ccc(=O)c(C(O)c3cccc(Cl)c3Cl)c2)cc1
InChIInChI=1S/C23H23Cl2NO2/c1-23(2,3)16-9-7-15(8-10-16)13-26-12-11-20(27)18(14-26)22(28)17-5-4-6-19(24)21(17)25/h4-12,14,22,28H,13H2,1-3H3
InChIKeyYYYHAVYZOHQQPH-UHFFFAOYSA-N
MW416.35 g/mol
LogP5.58
Rot. Bonds4

About 1-[(4-tert-butylphenyl)methyl]-3-[(2,3-dichlorophenyl)-hydroxymethyl]pyridin-4-one

1-[(4-tert-butylphenyl)methyl]-3-[(2,3-dichlorophenyl)-hydroxymethyl]pyridin-4-one (PubChem CID 50942851) has the molecular formula C23H23Cl2NO2 and a molecular weight of 416.35 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-3-[(2,3-dichlorophenyl)-hydroxymethyl]pyridin-4-one.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]-3-[(2,3-dichlorophenyl)-hydroxymethyl]pyridin-4-one
PubChem CID50942851
Molecular FormulaC23H23Cl2NO2
Molecular Weight416.35 g/mol
Exact Mass415.11
IUPAC Name1-[(4-tert-butylphenyl)methyl]-3-[(2,3-dichlorophenyl)-hydroxymethyl]pyridin-4-one
SMILESCC(C)(C)c1ccc(Cn2ccc(=O)c(C(O)c3cccc(Cl)c3Cl)c2)cc1
InChIInChI=1S/C23H23Cl2NO2/c1-23(2,3)16-9-7-15(8-10-16)13-26-12-11-20(27)18(14-26)22(28)17-5-4-6-19(24)21(17)25/h4-12,14,22,28H,13H2,1-3H3
InChIKeyYYYHAVYZOHQQPH-UHFFFAOYSA-N
XLogP5.58
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.35
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)methyl]-3-[(2,3-dichlorophenyl)-hydroxymethyl]pyridin-4-one?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-3-[(2,3-dichlorophenyl)-hydroxymethyl]pyridin-4-one (CID 50942851) is 1-[(4-tert-butylphenyl)methyl]-3-[(2,3-dichlorophenyl)-hydroxymethyl]pyridin-4-one.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-3-[(2,3-dichlorophenyl)-hydroxymethyl]pyridin-4-one?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-3-[(2,3-dichlorophenyl)-hydroxymethyl]pyridin-4-one is CC(C)(C)c1ccc(Cn2ccc(=O)c(C(O)c3cccc(Cl)c3Cl)c2)cc1.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-3-[(2,3-dichlorophenyl)-hydroxymethyl]pyridin-4-one?
The InChIKey is YYYHAVYZOHQQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2NO2/c1-23(2,3)16-9-7-15(8-10-16)13-26-12-11-20(27)18(14-26)22(28)17-5-4-6-19(24)21(17)25/h4-12,14,22,28H,13H2,1-3H3.
What are the key properties of 1-[(4-tert-butylphenyl)methyl]-3-[(2,3-dichlorophenyl)-hydroxymethyl]pyridin-4-one?
1-[(4-tert-butylphenyl)methyl]-3-[(2,3-dichlorophenyl)-hydroxymethyl]pyridin-4-one has a molecular weight of 416.35 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)methyl]-3-[(2,3-dichlorophenyl)-hydroxymethyl]pyridin-4-one is sourced from PubChem (CID 50942851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).