6-methyl-2-(4-methylsulfonylphenyl)-3-naphthalen-2-ylpyran-4-one

C23H18O4S — CID 11474778

IUPAC6-methyl-2-(4-methylsulfonylphenyl)-3-naphthalen-2-ylpyran-4-one
SMILESCc1cc(=O)c(-c2ccc3ccccc3c2)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIInChI=1S/C23H18O4S/c1-15-13-21(24)22(19-8-7-16-5-3-4-6-18(16)14-19)23(27-15)17-9-11-20(12-10-17)28(2,25)26/h3-14H,1-2H3
InChIKeyZKVANJICKZJPBB-UHFFFAOYSA-N
MW390.46 g/mol
LogP4.84
Rot. Bonds3

About 6-methyl-2-(4-methylsulfonylphenyl)-3-naphthalen-2-ylpyran-4-one

6-methyl-2-(4-methylsulfonylphenyl)-3-naphthalen-2-ylpyran-4-one (PubChem CID 11474778) has the molecular formula C23H18O4S and a molecular weight of 390.46 g/mol. Its IUPAC name is 6-methyl-2-(4-methylsulfonylphenyl)-3-naphthalen-2-ylpyran-4-one.

Molecular Properties

Compound Name6-methyl-2-(4-methylsulfonylphenyl)-3-naphthalen-2-ylpyran-4-one
PubChem CID11474778
Molecular FormulaC23H18O4S
Molecular Weight390.46 g/mol
Exact Mass390.09
IUPAC Name6-methyl-2-(4-methylsulfonylphenyl)-3-naphthalen-2-ylpyran-4-one
SMILESCc1cc(=O)c(-c2ccc3ccccc3c2)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIInChI=1S/C23H18O4S/c1-15-13-21(24)22(19-8-7-16-5-3-4-6-18(16)14-19)23(27-15)17-9-11-20(12-10-17)28(2,25)26/h3-14H,1-2H3
InChIKeyZKVANJICKZJPBB-UHFFFAOYSA-N
XLogP4.84
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(4-methylsulfonylphenyl)-3-naphthalen-2-ylpyran-4-one?
The IUPAC name of 6-methyl-2-(4-methylsulfonylphenyl)-3-naphthalen-2-ylpyran-4-one (CID 11474778) is 6-methyl-2-(4-methylsulfonylphenyl)-3-naphthalen-2-ylpyran-4-one.
What is the SMILES notation for 6-methyl-2-(4-methylsulfonylphenyl)-3-naphthalen-2-ylpyran-4-one?
The canonical SMILES for 6-methyl-2-(4-methylsulfonylphenyl)-3-naphthalen-2-ylpyran-4-one is Cc1cc(=O)c(-c2ccc3ccccc3c2)c(-c2ccc(S(C)(=O)=O)cc2)o1.
What is the InChIKey of 6-methyl-2-(4-methylsulfonylphenyl)-3-naphthalen-2-ylpyran-4-one?
The InChIKey is ZKVANJICKZJPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18O4S/c1-15-13-21(24)22(19-8-7-16-5-3-4-6-18(16)14-19)23(27-15)17-9-11-20(12-10-17)28(2,25)26/h3-14H,1-2H3.
What are the key properties of 6-methyl-2-(4-methylsulfonylphenyl)-3-naphthalen-2-ylpyran-4-one?
6-methyl-2-(4-methylsulfonylphenyl)-3-naphthalen-2-ylpyran-4-one has a molecular weight of 390.46 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(4-methylsulfonylphenyl)-3-naphthalen-2-ylpyran-4-one is sourced from PubChem (CID 11474778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).