1-[4-[2-[3,5-dichloro-4-[(2-methyloxiran-2-yl)methoxy]phenyl]propan-2-yl]phenoxy]-3-methylsulfonylpropan-2-one

C23H26Cl2O6S — CID 156534524

About 1-[4-[2-[3,5-dichloro-4-[(2-methyloxiran-2-yl)methoxy]phenyl]propan-2-yl]phenoxy]-3-methylsulfonylpropan-2-one

1-[4-[2-[3,5-dichloro-4-[(2-methyloxiran-2-yl)methoxy]phenyl]propan-2-yl]phenoxy]-3-methylsulfonylpropan-2-one (PubChem CID 156534524) has the molecular formula C23H26Cl2O6S and a molecular weight of 501.43 g/mol. Its IUPAC name is 1-[4-[2-[3,5-dichloro-4-[(2-methyloxiran-2-yl)methoxy]phenyl]propan-2-yl]phenoxy]-3-methylsulfonylpropan-2-one.

Molecular Properties

• Compound Name: 1-[4-[2-[3,5-dichloro-4-[(2-methyloxiran-2-yl)methoxy]phenyl]propan-2-yl]phenoxy]-3-methylsulfonylpropan-2-one
• PubChem CID: 156534524
• Molecular Formula: C23H26Cl2O6S
• Molecular Weight: 501.43 g/mol
• Exact Mass: 500.08
• IUPAC Name: 1-[4-[2-[3,5-dichloro-4-[(2-methyloxiran-2-yl)methoxy]phenyl]propan-2-yl]phenoxy]-3-methylsulfonylpropan-2-one
• SMILES: CC1(COc2c(Cl)cc(C(C)(C)c3ccc(OCC(=O)CS(C)(=O)=O)cc3)cc2Cl)CO1
• InChI: InChI=1S/C23H26Cl2O6S/c1-22(2,15-5-7-18(8-6-15)29-11-17(26)12-32(4,27)28)16-9-19(24)21(20(25)10-16)30-13-23(3)14-31-23/h5-10H,11-14H2,1-4H3
• InChIKey: QNKHAWODQPGNJX-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 82.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.43
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[3,5-dichloro-4-[(2-methyloxiran-2-yl)methoxy]phenyl]propan-2-yl]phenoxy]-3-methylsulfonylpropan-2-one?

The IUPAC name of 1-[4-[2-[3,5-dichloro-4-[(2-methyloxiran-2-yl)methoxy]phenyl]propan-2-yl]phenoxy]-3-methylsulfonylpropan-2-one (CID 156534524) is 1-[4-[2-[3,5-dichloro-4-[(2-methyloxiran-2-yl)methoxy]phenyl]propan-2-yl]phenoxy]-3-methylsulfonylpropan-2-one.

What is the SMILES notation for 1-[4-[2-[3,5-dichloro-4-[(2-methyloxiran-2-yl)methoxy]phenyl]propan-2-yl]phenoxy]-3-methylsulfonylpropan-2-one?

The canonical SMILES for 1-[4-[2-[3,5-dichloro-4-[(2-methyloxiran-2-yl)methoxy]phenyl]propan-2-yl]phenoxy]-3-methylsulfonylpropan-2-one is CC1(COc2c(Cl)cc(C(C)(C)c3ccc(OCC(=O)CS(C)(=O)=O)cc3)cc2Cl)CO1.

What is the InChIKey of 1-[4-[2-[3,5-dichloro-4-[(2-methyloxiran-2-yl)methoxy]phenyl]propan-2-yl]phenoxy]-3-methylsulfonylpropan-2-one?

The InChIKey is QNKHAWODQPGNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2O6S/c1-22(2,15-5-7-18(8-6-15)29-11-17(26)12-32(4,27)28)16-9-19(24)21(20(25)10-16)30-13-23(3)14-31-23/h5-10H,11-14H2,1-4H3.

What are the key properties of 1-[4-[2-[3,5-dichloro-4-[(2-methyloxiran-2-yl)methoxy]phenyl]propan-2-yl]phenoxy]-3-methylsulfonylpropan-2-one?

1-[4-[2-[3,5-dichloro-4-[(2-methyloxiran-2-yl)methoxy]phenyl]propan-2-yl]phenoxy]-3-methylsulfonylpropan-2-one has a molecular weight of 501.43 g/mol, XLogP of 4.48, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[3,5-dichloro-4-[(2-methyloxiran-2-yl)methoxy]phenyl]propan-2-yl]phenoxy]-3-methylsulfonylpropan-2-one is sourced from PubChem (CID 156534524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).