4,7-dichloro-2-[(3-chloro-4-hydroxyphenyl)methylidene]-1-benzofuran-3-one

C15H7Cl3O3 — CID 171131524

IUPAC4,7-dichloro-2-[(3-chloro-4-hydroxyphenyl)methylidene]-1-benzofuran-3-one
SMILESO=C1C(=Cc2ccc(O)c(Cl)c2)Oc2c(Cl)ccc(Cl)c21
InChIInChI=1S/C15H7Cl3O3/c16-8-2-3-9(17)15-13(8)14(20)12(21-15)6-7-1-4-11(19)10(18)5-7/h1-6,19H
InChIKeyATGIGWPFFATNER-UHFFFAOYSA-N
MW341.58 g/mol
LogP4.97
Rot. Bonds1

About 4,7-dichloro-2-[(3-chloro-4-hydroxyphenyl)methylidene]-1-benzofuran-3-one

4,7-dichloro-2-[(3-chloro-4-hydroxyphenyl)methylidene]-1-benzofuran-3-one (PubChem CID 171131524) has the molecular formula C15H7Cl3O3 and a molecular weight of 341.58 g/mol. Its IUPAC name is 4,7-dichloro-2-[(3-chloro-4-hydroxyphenyl)methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name4,7-dichloro-2-[(3-chloro-4-hydroxyphenyl)methylidene]-1-benzofuran-3-one
PubChem CID171131524
Molecular FormulaC15H7Cl3O3
Molecular Weight341.58 g/mol
Exact Mass339.95
IUPAC Name4,7-dichloro-2-[(3-chloro-4-hydroxyphenyl)methylidene]-1-benzofuran-3-one
SMILESO=C1C(=Cc2ccc(O)c(Cl)c2)Oc2c(Cl)ccc(Cl)c21
InChIInChI=1S/C15H7Cl3O3/c16-8-2-3-9(17)15-13(8)14(20)12(21-15)6-7-1-4-11(19)10(18)5-7/h1-6,19H
InChIKeyATGIGWPFFATNER-UHFFFAOYSA-N
XLogP4.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.58
LogP ≤ 54.97
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-[(3,4-dihydroxy-5-nitrophenyl)methylidene]-1-benzofuran-3-one
CID 165343060
7-chloro-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 171130256
(3E,5Z)-3,5-bis[(3-chloro-4-hydroxyphenyl)methylidene]thian-4-one
CID 52771945
5-[(3-chloro-4-hydroxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600374
(2E)-2-[(3,4-dihydroxyphenyl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one
CID 6123196
(5Z)-3-bromo-5-[(3-bromo-4-hydroxyphenyl)methylidene]-4-(3-chloro-4-hydroxyphenyl)furan-2-one
CID 5472704
5-chloro-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4,6-dimethyl-1-benzofuran-3-one
CID 171131542
(2Z)-2-[(3-chloro-4-hydroxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 110539938
4-[(3-chloro-4-hydroxyphenyl)methylidene]-3-methylidene-1,2-oxazolidin-5-one
CID 3631065
(2Z)-5,7-dibromo-2-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-1-benzofuran-3-one
CID 171642184
(2E)-2-[(3-chloro-4-hydroxyphenyl)methylidene]-4-hydroxy-3H-inden-1-one
CID 52771967
2-[(3-chloro-4-hydroxyphenyl)methylidene]-3H-inden-1-one
CID 75268539

Frequently Asked Questions

What is the IUPAC name of 4,7-dichloro-2-[(3-chloro-4-hydroxyphenyl)methylidene]-1-benzofuran-3-one?
The IUPAC name of 4,7-dichloro-2-[(3-chloro-4-hydroxyphenyl)methylidene]-1-benzofuran-3-one (CID 171131524) is 4,7-dichloro-2-[(3-chloro-4-hydroxyphenyl)methylidene]-1-benzofuran-3-one.
What is the SMILES notation for 4,7-dichloro-2-[(3-chloro-4-hydroxyphenyl)methylidene]-1-benzofuran-3-one?
The canonical SMILES for 4,7-dichloro-2-[(3-chloro-4-hydroxyphenyl)methylidene]-1-benzofuran-3-one is O=C1C(=Cc2ccc(O)c(Cl)c2)Oc2c(Cl)ccc(Cl)c21.
What is the InChIKey of 4,7-dichloro-2-[(3-chloro-4-hydroxyphenyl)methylidene]-1-benzofuran-3-one?
The InChIKey is ATGIGWPFFATNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7Cl3O3/c16-8-2-3-9(17)15-13(8)14(20)12(21-15)6-7-1-4-11(19)10(18)5-7/h1-6,19H.
What are the key properties of 4,7-dichloro-2-[(3-chloro-4-hydroxyphenyl)methylidene]-1-benzofuran-3-one?
4,7-dichloro-2-[(3-chloro-4-hydroxyphenyl)methylidene]-1-benzofuran-3-one has a molecular weight of 341.58 g/mol, XLogP of 4.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dichloro-2-[(3-chloro-4-hydroxyphenyl)methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 171131524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).