3-[2,4-dichloro-3-(4-methoxy-3-propan-2-ylphenoxy)phenyl]-1-(1-methylsulfonylpiperidin-4-yl)propan-1-one

C25H31Cl2NO5S — CID 167634205

About 3-[2,4-dichloro-3-(4-methoxy-3-propan-2-ylphenoxy)phenyl]-1-(1-methylsulfonylpiperidin-4-yl)propan-1-one

3-[2,4-dichloro-3-(4-methoxy-3-propan-2-ylphenoxy)phenyl]-1-(1-methylsulfonylpiperidin-4-yl)propan-1-one (PubChem CID 167634205) has the molecular formula C25H31Cl2NO5S and a molecular weight of 528.50 g/mol. Its IUPAC name is 3-[2,4-dichloro-3-(4-methoxy-3-propan-2-ylphenoxy)phenyl]-1-(1-methylsulfonylpiperidin-4-yl)propan-1-one.

Molecular Properties

• Compound Name: 3-[2,4-dichloro-3-(4-methoxy-3-propan-2-ylphenoxy)phenyl]-1-(1-methylsulfonylpiperidin-4-yl)propan-1-one
• PubChem CID: 167634205
• Molecular Formula: C25H31Cl2NO5S
• Molecular Weight: 528.50 g/mol
• Exact Mass: 527.13
• IUPAC Name: 3-[2,4-dichloro-3-(4-methoxy-3-propan-2-ylphenoxy)phenyl]-1-(1-methylsulfonylpiperidin-4-yl)propan-1-one
• SMILES: COc1ccc(Oc2c(Cl)ccc(CCC(=O)C3CCN(S(C)(=O)=O)CC3)c2Cl)cc1C(C)C
• InChI: InChI=1S/C25H31Cl2NO5S/c1-16(2)20-15-19(7-10-23(20)32-3)33-25-21(26)8-5-18(24(25)27)6-9-22(29)17-11-13-28(14-12-17)34(4,30)31/h5,7-8,10,15-17H,6,9,11-14H2,1-4H3
• InChIKey: OFTJPRZOSOUUHB-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 72.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.50
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[2,4-dichloro-3-(4-methoxy-3-propan-2-ylphenoxy)phenyl]-1-(1-methylsulfonylpiperidin-4-yl)propan-1-one?

The IUPAC name of 3-[2,4-dichloro-3-(4-methoxy-3-propan-2-ylphenoxy)phenyl]-1-(1-methylsulfonylpiperidin-4-yl)propan-1-one (CID 167634205) is 3-[2,4-dichloro-3-(4-methoxy-3-propan-2-ylphenoxy)phenyl]-1-(1-methylsulfonylpiperidin-4-yl)propan-1-one.

What is the SMILES notation for 3-[2,4-dichloro-3-(4-methoxy-3-propan-2-ylphenoxy)phenyl]-1-(1-methylsulfonylpiperidin-4-yl)propan-1-one?

The canonical SMILES for 3-[2,4-dichloro-3-(4-methoxy-3-propan-2-ylphenoxy)phenyl]-1-(1-methylsulfonylpiperidin-4-yl)propan-1-one is COc1ccc(Oc2c(Cl)ccc(CCC(=O)C3CCN(S(C)(=O)=O)CC3)c2Cl)cc1C(C)C.

What is the InChIKey of 3-[2,4-dichloro-3-(4-methoxy-3-propan-2-ylphenoxy)phenyl]-1-(1-methylsulfonylpiperidin-4-yl)propan-1-one?

The InChIKey is OFTJPRZOSOUUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31Cl2NO5S/c1-16(2)20-15-19(7-10-23(20)32-3)33-25-21(26)8-5-18(24(25)27)6-9-22(29)17-11-13-28(14-12-17)34(4,30)31/h5,7-8,10,15-17H,6,9,11-14H2,1-4H3.

What are the key properties of 3-[2,4-dichloro-3-(4-methoxy-3-propan-2-ylphenoxy)phenyl]-1-(1-methylsulfonylpiperidin-4-yl)propan-1-one?

3-[2,4-dichloro-3-(4-methoxy-3-propan-2-ylphenoxy)phenyl]-1-(1-methylsulfonylpiperidin-4-yl)propan-1-one has a molecular weight of 528.50 g/mol, XLogP of 6.09, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,4-dichloro-3-(4-methoxy-3-propan-2-ylphenoxy)phenyl]-1-(1-methylsulfonylpiperidin-4-yl)propan-1-one is sourced from PubChem (CID 167634205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).