butyl 2-[2,3-dichloro-4-[3-oxo-3-[4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]-2-methylpropanoate

C28H27Cl2F3O4S — CID 152584314

About butyl 2-[2,3-dichloro-4-[3-oxo-3-[4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]-2-methylpropanoate

butyl 2-[2,3-dichloro-4-[3-oxo-3-[4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]-2-methylpropanoate (PubChem CID 152584314) has the molecular formula C28H27Cl2F3O4S and a molecular weight of 587.49 g/mol. Its IUPAC name is butyl 2-[2,3-dichloro-4-[3-oxo-3-[4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]-2-methylpropanoate.

Molecular Properties

• Compound Name: butyl 2-[2,3-dichloro-4-[3-oxo-3-[4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]-2-methylpropanoate
• PubChem CID: 152584314
• Molecular Formula: C28H27Cl2F3O4S
• Molecular Weight: 587.49 g/mol
• Exact Mass: 586.10
• IUPAC Name: butyl 2-[2,3-dichloro-4-[3-oxo-3-[4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]-2-methylpropanoate
• SMILES: CCCCOC(=O)C(C)(C)Oc1ccc(CCC(=O)c2cc(-c3ccc(C(F)(F)F)cc3)cs2)c(Cl)c1Cl
• InChI: InChI=1S/C28H27Cl2F3O4S/c1-4-5-14-36-26(35)27(2,3)37-22-13-9-18(24(29)25(22)30)8-12-21(34)23-15-19(16-38-23)17-6-10-20(11-7-17)28(31,32)33/h6-7,9-11,13,15-16H,4-5,8,12,14H2,1-3H3
• InChIKey: YUDDQOWNXPAZQC-UHFFFAOYSA-N
• XLogP: 9.06
• TPSA: 52.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.49
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl 2-[2,3-dichloro-4-[3-oxo-3-[4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]-2-methylpropanoate?

The IUPAC name of butyl 2-[2,3-dichloro-4-[3-oxo-3-[4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]-2-methylpropanoate (CID 152584314) is butyl 2-[2,3-dichloro-4-[3-oxo-3-[4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]-2-methylpropanoate.

What is the SMILES notation for butyl 2-[2,3-dichloro-4-[3-oxo-3-[4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]-2-methylpropanoate?

The canonical SMILES for butyl 2-[2,3-dichloro-4-[3-oxo-3-[4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]-2-methylpropanoate is CCCCOC(=O)C(C)(C)Oc1ccc(CCC(=O)c2cc(-c3ccc(C(F)(F)F)cc3)cs2)c(Cl)c1Cl.

What is the InChIKey of butyl 2-[2,3-dichloro-4-[3-oxo-3-[4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]-2-methylpropanoate?

The InChIKey is YUDDQOWNXPAZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2F3O4S/c1-4-5-14-36-26(35)27(2,3)37-22-13-9-18(24(29)25(22)30)8-12-21(34)23-15-19(16-38-23)17-6-10-20(11-7-17)28(31,32)33/h6-7,9-11,13,15-16H,4-5,8,12,14H2,1-3H3.

What are the key properties of butyl 2-[2,3-dichloro-4-[3-oxo-3-[4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]-2-methylpropanoate?

butyl 2-[2,3-dichloro-4-[3-oxo-3-[4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]-2-methylpropanoate has a molecular weight of 587.49 g/mol, XLogP of 9.06, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 2-[2,3-dichloro-4-[3-oxo-3-[4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 152584314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).