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

C22H18Cl2F4O3 — CID 86727021

IUPACtert-butyl 4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzoate
SMILESCc1cc(C(=O)/C=C(\c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)ccc1C(=O)OC(C)(C)C
InChIInChI=1S/C22H18Cl2F4O3/c1-11-7-12(5-6-14(11)20(30)31-21(2,3)4)18(29)10-15(22(26,27)28)13-8-16(23)19(25)17(24)9-13/h5-10H,1-4H3/b15-10+
InChIKeyJFERFRYTGGQWEB-XNTDXEJSSA-N
MW477.28 g/mol
LogP7.22
Rot. Bonds4

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

tert-butyl 4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzoate (PubChem CID 86727021) has the molecular formula C22H18Cl2F4O3 and a molecular weight of 477.28 g/mol. Its IUPAC name is tert-butyl 4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzoate.

Molecular Properties

Compound Nametert-butyl 4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzoate
PubChem CID86727021
Molecular FormulaC22H18Cl2F4O3
Molecular Weight477.28 g/mol
Exact Mass476.06
IUPAC Nametert-butyl 4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzoate
SMILESCc1cc(C(=O)/C=C(\c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)ccc1C(=O)OC(C)(C)C
InChIInChI=1S/C22H18Cl2F4O3/c1-11-7-12(5-6-14(11)20(30)31-21(2,3)4)18(29)10-15(22(26,27)28)13-8-16(23)19(25)17(24)9-13/h5-10H,1-4H3/b15-10+
InChIKeyJFERFRYTGGQWEB-XNTDXEJSSA-N
XLogP7.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.28
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzoate?
The IUPAC name of tert-butyl 4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzoate (CID 86727021) is tert-butyl 4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzoate.
What is the SMILES notation for tert-butyl 4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzoate?
The canonical SMILES for tert-butyl 4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzoate is Cc1cc(C(=O)/C=C(\c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)ccc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzoate?
The InChIKey is JFERFRYTGGQWEB-XNTDXEJSSA-N. The full InChI is InChI=1S/C22H18Cl2F4O3/c1-11-7-12(5-6-14(11)20(30)31-21(2,3)4)18(29)10-15(22(26,27)28)13-8-16(23)19(25)17(24)9-13/h5-10H,1-4H3/b15-10+.
What are the key properties of tert-butyl 4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzoate?
tert-butyl 4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzoate has a molecular weight of 477.28 g/mol, XLogP of 7.22, 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-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enoyl]-2-methylbenzoate is sourced from PubChem (CID 86727021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).