5-[1-[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]ethyl]-4-methylsulfonyl-1,3-oxazole;2,2,2-trifluoroacetic acid

C25H25Cl3F3NO7S — CID 172855595

About 5-[1-[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]ethyl]-4-methylsulfonyl-1,3-oxazole;2,2,2-trifluoroacetic acid

5-[1-[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]ethyl]-4-methylsulfonyl-1,3-oxazole;2,2,2-trifluoroacetic acid (PubChem CID 172855595) has the molecular formula C25H25Cl3F3NO7S and a molecular weight of 646.89 g/mol. Its IUPAC name is 5-[1-[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]ethyl]-4-methylsulfonyl-1,3-oxazole;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-[1-[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]ethyl]-4-methylsulfonyl-1,3-oxazole;2,2,2-trifluoroacetic acid
• PubChem CID: 172855595
• Molecular Formula: C25H25Cl3F3NO7S
• Molecular Weight: 646.89 g/mol
• Exact Mass: 645.04
• IUPAC Name: 5-[1-[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]ethyl]-4-methylsulfonyl-1,3-oxazole;2,2,2-trifluoroacetic acid
• SMILES: CC(Oc1ccc(C(C)(C)c2cc(Cl)c(OCCCl)c(Cl)c2)cc1)c1ocnc1S(C)(=O)=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H24Cl3NO5S.C2HF3O2/c1-14(20-22(27-13-31-20)33(4,28)29)32-17-7-5-15(6-8-17)23(2,3)16-11-18(25)21(19(26)12-16)30-10-9-24;3-2(4,5)1(6)7/h5-8,11-14H,9-10H2,1-4H3;(H,6,7)
• InChIKey: YQVHVWGCJIPRCF-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 115.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.89
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[1-[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]ethyl]-4-methylsulfonyl-1,3-oxazole;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-[1-[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]ethyl]-4-methylsulfonyl-1,3-oxazole;2,2,2-trifluoroacetic acid (CID 172855595) is 5-[1-[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]ethyl]-4-methylsulfonyl-1,3-oxazole;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-[1-[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]ethyl]-4-methylsulfonyl-1,3-oxazole;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-[1-[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]ethyl]-4-methylsulfonyl-1,3-oxazole;2,2,2-trifluoroacetic acid is CC(Oc1ccc(C(C)(C)c2cc(Cl)c(OCCCl)c(Cl)c2)cc1)c1ocnc1S(C)(=O)=O.O=C(O)C(F)(F)F.

What is the InChIKey of 5-[1-[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]ethyl]-4-methylsulfonyl-1,3-oxazole;2,2,2-trifluoroacetic acid?

The InChIKey is YQVHVWGCJIPRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl3NO5S.C2HF3O2/c1-14(20-22(27-13-31-20)33(4,28)29)32-17-7-5-15(6-8-17)23(2,3)16-11-18(25)21(19(26)12-16)30-10-9-24;3-2(4,5)1(6)7/h5-8,11-14H,9-10H2,1-4H3;(H,6,7).

What are the key properties of 5-[1-[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]ethyl]-4-methylsulfonyl-1,3-oxazole;2,2,2-trifluoroacetic acid?

5-[1-[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]ethyl]-4-methylsulfonyl-1,3-oxazole;2,2,2-trifluoroacetic acid has a molecular weight of 646.89 g/mol, XLogP of 7.10, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]ethyl]-4-methylsulfonyl-1,3-oxazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172855595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).