tert-butyl 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzoate

C22H19Cl2F3O3 — CID 86695992

IUPACtert-butyl 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzoate
SMILESCc1cc(C(=O)/C=C(\c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1C(=O)OC(C)(C)C
InChIInChI=1S/C22H19Cl2F3O3/c1-12-7-13(5-6-17(12)20(29)30-21(2,3)4)19(28)11-18(22(25,26)27)14-8-15(23)10-16(24)9-14/h5-11H,1-4H3/b18-11+
InChIKeyCPUWAEFMIXEQKQ-WOJGMQOQSA-N
MW459.29 g/mol
LogP7.09
Rot. Bonds4

About tert-butyl 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzoate

tert-butyl 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzoate (PubChem CID 86695992) has the molecular formula C22H19Cl2F3O3 and a molecular weight of 459.29 g/mol. Its IUPAC name is tert-butyl 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzoate.

Molecular Properties

Compound Nametert-butyl 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzoate
PubChem CID86695992
Molecular FormulaC22H19Cl2F3O3
Molecular Weight459.29 g/mol
Exact Mass458.07
IUPAC Nametert-butyl 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzoate
SMILESCc1cc(C(=O)/C=C(\c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1C(=O)OC(C)(C)C
InChIInChI=1S/C22H19Cl2F3O3/c1-12-7-13(5-6-17(12)20(29)30-21(2,3)4)19(28)11-18(22(25,26)27)14-8-15(23)10-16(24)9-14/h5-11H,1-4H3/b18-11+
InChIKeyCPUWAEFMIXEQKQ-WOJGMQOQSA-N
XLogP7.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.29
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzoate?
The IUPAC name of tert-butyl 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzoate (CID 86695992) is tert-butyl 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzoate.
What is the SMILES notation for tert-butyl 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzoate?
The canonical SMILES for tert-butyl 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzoate is Cc1cc(C(=O)/C=C(\c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzoate?
The InChIKey is CPUWAEFMIXEQKQ-WOJGMQOQSA-N. The full InChI is InChI=1S/C22H19Cl2F3O3/c1-12-7-13(5-6-17(12)20(29)30-21(2,3)4)19(28)11-18(22(25,26)27)14-8-15(23)10-16(24)9-14/h5-11H,1-4H3/b18-11+.
What are the key properties of tert-butyl 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzoate?
tert-butyl 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzoate has a molecular weight of 459.29 g/mol, XLogP of 7.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzoate is sourced from PubChem (CID 86695992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).