3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-4-hydroxy-5-methyl-6-pyridin-3-ylpyran-2-one

C25H20ClNO3 — CID 54703084

IUPAC3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-4-hydroxy-5-methyl-6-pyridin-3-ylpyran-2-one
SMILESCc1cc(-c2ccc(Cl)cc2)cc(C)c1-c1c(O)c(C)c(-c2cccnc2)oc1=O
InChIInChI=1S/C25H20ClNO3/c1-14-11-19(17-6-8-20(26)9-7-17)12-15(2)21(14)22-23(28)16(3)24(30-25(22)29)18-5-4-10-27-13-18/h4-13,28H,1-3H3
InChIKeyIIRGFUWKOZMIPX-UHFFFAOYSA-N
MW417.89 g/mol
LogP6.32
Rot. Bonds3

About 3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-4-hydroxy-5-methyl-6-pyridin-3-ylpyran-2-one

3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-4-hydroxy-5-methyl-6-pyridin-3-ylpyran-2-one (PubChem CID 54703084) has the molecular formula C25H20ClNO3 and a molecular weight of 417.89 g/mol. Its IUPAC name is 3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-4-hydroxy-5-methyl-6-pyridin-3-ylpyran-2-one.

Molecular Properties

Compound Name3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-4-hydroxy-5-methyl-6-pyridin-3-ylpyran-2-one
PubChem CID54703084
Molecular FormulaC25H20ClNO3
Molecular Weight417.89 g/mol
Exact Mass417.11
IUPAC Name3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-4-hydroxy-5-methyl-6-pyridin-3-ylpyran-2-one
SMILESCc1cc(-c2ccc(Cl)cc2)cc(C)c1-c1c(O)c(C)c(-c2cccnc2)oc1=O
InChIInChI=1S/C25H20ClNO3/c1-14-11-19(17-6-8-20(26)9-7-17)12-15(2)21(14)22-23(28)16(3)24(30-25(22)29)18-5-4-10-27-13-18/h4-13,28H,1-3H3
InChIKeyIIRGFUWKOZMIPX-UHFFFAOYSA-N
XLogP6.32
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.89
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-4-hydroxy-5-methyl-6-pyridin-3-ylpyran-2-one?
The IUPAC name of 3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-4-hydroxy-5-methyl-6-pyridin-3-ylpyran-2-one (CID 54703084) is 3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-4-hydroxy-5-methyl-6-pyridin-3-ylpyran-2-one.
What is the SMILES notation for 3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-4-hydroxy-5-methyl-6-pyridin-3-ylpyran-2-one?
The canonical SMILES for 3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-4-hydroxy-5-methyl-6-pyridin-3-ylpyran-2-one is Cc1cc(-c2ccc(Cl)cc2)cc(C)c1-c1c(O)c(C)c(-c2cccnc2)oc1=O.
What is the InChIKey of 3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-4-hydroxy-5-methyl-6-pyridin-3-ylpyran-2-one?
The InChIKey is IIRGFUWKOZMIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClNO3/c1-14-11-19(17-6-8-20(26)9-7-17)12-15(2)21(14)22-23(28)16(3)24(30-25(22)29)18-5-4-10-27-13-18/h4-13,28H,1-3H3.
What are the key properties of 3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-4-hydroxy-5-methyl-6-pyridin-3-ylpyran-2-one?
3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-4-hydroxy-5-methyl-6-pyridin-3-ylpyran-2-one has a molecular weight of 417.89 g/mol, XLogP of 6.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-4-hydroxy-5-methyl-6-pyridin-3-ylpyran-2-one is sourced from PubChem (CID 54703084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).