tert-butyl 2-[2,3-dichloro-4-[(E)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoate

C24H22Cl2F4O4 — CID 25059214

About tert-butyl 2-[2,3-dichloro-4-[(E)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoate

tert-butyl 2-[2,3-dichloro-4-[(E)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoate (PubChem CID 25059214) has the molecular formula C24H22Cl2F4O4 and a molecular weight of 521.33 g/mol. Its IUPAC name is tert-butyl 2-[2,3-dichloro-4-[(E)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[2,3-dichloro-4-[(E)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoate
• PubChem CID: 25059214
• Molecular Formula: C24H22Cl2F4O4
• Molecular Weight: 521.33 g/mol
• Exact Mass: 520.08
• IUPAC Name: tert-butyl 2-[2,3-dichloro-4-[(E)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoate
• SMILES: CC(C)(C)OC(=O)C(C)(C)Oc1ccc(/C=C/C(=O)c2cc(F)cc(C(F)(F)F)c2)c(Cl)c1Cl
• InChI: InChI=1S/C24H22Cl2F4O4/c1-22(2,3)34-21(32)23(4,5)33-18-9-7-13(19(25)20(18)26)6-8-17(31)14-10-15(24(28,29)30)12-16(27)11-14/h6-12H,1-5H3/b8-6+
• InChIKey: IVGMNCMNGALEBC-SOFGYWHQSA-N
• XLogP: 7.55
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.33
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2,3-dichloro-4-[(E)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoate?

The IUPAC name of tert-butyl 2-[2,3-dichloro-4-[(E)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoate (CID 25059214) is tert-butyl 2-[2,3-dichloro-4-[(E)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoate.

What is the SMILES notation for tert-butyl 2-[2,3-dichloro-4-[(E)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoate?

The canonical SMILES for tert-butyl 2-[2,3-dichloro-4-[(E)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoate is CC(C)(C)OC(=O)C(C)(C)Oc1ccc(/C=C/C(=O)c2cc(F)cc(C(F)(F)F)c2)c(Cl)c1Cl.

What is the InChIKey of tert-butyl 2-[2,3-dichloro-4-[(E)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoate?

The InChIKey is IVGMNCMNGALEBC-SOFGYWHQSA-N. The full InChI is InChI=1S/C24H22Cl2F4O4/c1-22(2,3)34-21(32)23(4,5)33-18-9-7-13(19(25)20(18)26)6-8-17(31)14-10-15(24(28,29)30)12-16(27)11-14/h6-12H,1-5H3/b8-6+.

What are the key properties of tert-butyl 2-[2,3-dichloro-4-[(E)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoate?

tert-butyl 2-[2,3-dichloro-4-[(E)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoate has a molecular weight of 521.33 g/mol, XLogP of 7.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2,3-dichloro-4-[(E)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 25059214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).