(2Z)-5,7-dibromo-2-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-1-benzofuran-3-one

C16H7Br2F3O3 — CID 171642184

IUPAC(2Z)-5,7-dibromo-2-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-1-benzofuran-3-one
SMILESO=C1/C(=C/c2ccc(O)c(C(F)(F)F)c2)Oc2c(Br)cc(Br)cc21
InChIInChI=1S/C16H7Br2F3O3/c17-8-5-9-14(23)13(24-15(9)11(18)6-8)4-7-1-2-12(22)10(3-7)16(19,20)21/h1-6,22H/b13-4-
InChIKeyRWTRQEKQMRBXKJ-PQMHYQBVSA-N
MW464.03 g/mol
LogP5.55
Rot. Bonds1

About (2Z)-5,7-dibromo-2-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-1-benzofuran-3-one

(2Z)-5,7-dibromo-2-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-1-benzofuran-3-one (PubChem CID 171642184) has the molecular formula C16H7Br2F3O3 and a molecular weight of 464.03 g/mol. Its IUPAC name is (2Z)-5,7-dibromo-2-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-5,7-dibromo-2-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-1-benzofuran-3-one
PubChem CID171642184
Molecular FormulaC16H7Br2F3O3
Molecular Weight464.03 g/mol
Exact Mass461.87
IUPAC Name(2Z)-5,7-dibromo-2-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-1-benzofuran-3-one
SMILESO=C1/C(=C/c2ccc(O)c(C(F)(F)F)c2)Oc2c(Br)cc(Br)cc21
InChIInChI=1S/C16H7Br2F3O3/c17-8-5-9-14(23)13(24-15(9)11(18)6-8)4-7-1-2-12(22)10(3-7)16(19,20)21/h1-6,22H/b13-4-
InChIKeyRWTRQEKQMRBXKJ-PQMHYQBVSA-N
XLogP5.55
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.03
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,7-dichloro-2-[(3-chloro-4-hydroxyphenyl)methylidene]-1-benzofuran-3-one
CID 171131524
(2Z)-2-[(4-bromophenyl)methylidene]-5-hydroxy-1-benzofuran-3-one
CID 50905816
2,4-dibromo-6-(trifluoromethyl)phenol;2-(trifluoromethyl)phenol
CID 160517438
(2Z)-2-[(3-bromophenyl)methylidene]-6-hydroxy-1-benzofuran-3-one
CID 941626
(2Z)-2-[(3-bromophenyl)methylidene]-6-hydroxy-7-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-one
CID 2028356
2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one
CID 171131608
(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-2-sulfanylidene-3-[4-(trifluoromethyl)phenyl]-1,3-oxazolidin-4-one
CID 51002129
(2Z)-6-hydroxy-7-methyl-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one
CID 58695997
2-[[2-[(4-bromophenyl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl-(cyanomethyl)amino]acetonitrile
CID 4889056
(2Z)-2-[(3-bromophenyl)methylidene]-6-hydroxy-7-(morpholin-4-ylmethyl)-1-benzofuran-3-one
CID 2028357
2-hydroxy-5-[(3-oxobenzo[g][1]benzofuran-2-ylidene)methyl]benzoic acid
CID 171141184
2,5-bis[(3-bromo-4-hydroxyphenyl)methylidene]cyclopentan-1-one
CID 141291740

Frequently Asked Questions

What is the IUPAC name of (2Z)-5,7-dibromo-2-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-1-benzofuran-3-one?
The IUPAC name of (2Z)-5,7-dibromo-2-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-1-benzofuran-3-one (CID 171642184) is (2Z)-5,7-dibromo-2-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-5,7-dibromo-2-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-1-benzofuran-3-one?
The canonical SMILES for (2Z)-5,7-dibromo-2-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-1-benzofuran-3-one is O=C1/C(=C/c2ccc(O)c(C(F)(F)F)c2)Oc2c(Br)cc(Br)cc21.
What is the InChIKey of (2Z)-5,7-dibromo-2-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-1-benzofuran-3-one?
The InChIKey is RWTRQEKQMRBXKJ-PQMHYQBVSA-N. The full InChI is InChI=1S/C16H7Br2F3O3/c17-8-5-9-14(23)13(24-15(9)11(18)6-8)4-7-1-2-12(22)10(3-7)16(19,20)21/h1-6,22H/b13-4-.
What are the key properties of (2Z)-5,7-dibromo-2-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-1-benzofuran-3-one?
(2Z)-5,7-dibromo-2-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-1-benzofuran-3-one has a molecular weight of 464.03 g/mol, XLogP of 5.55, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-5,7-dibromo-2-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 171642184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).