6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(2,3-dichlorophenyl)methylidene]-1-benzofuran-3-one

C23H13Cl3O4 — CID 4861175

IUPAC6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(2,3-dichlorophenyl)methylidene]-1-benzofuran-3-one
SMILESO=C(COc1ccc2c(c1)OC(=Cc1cccc(Cl)c1Cl)C2=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H13Cl3O4/c24-15-6-4-13(5-7-15)19(27)12-29-16-8-9-17-20(11-16)30-21(23(17)28)10-14-2-1-3-18(25)22(14)26/h1-11H,12H2
InChIKeyGCEYHEZHTZTKSF-UHFFFAOYSA-N
MW459.71 g/mol
LogP6.52
Rot. Bonds5

About 6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(2,3-dichlorophenyl)methylidene]-1-benzofuran-3-one

6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(2,3-dichlorophenyl)methylidene]-1-benzofuran-3-one (PubChem CID 4861175) has the molecular formula C23H13Cl3O4 and a molecular weight of 459.71 g/mol. Its IUPAC name is 6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(2,3-dichlorophenyl)methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(2,3-dichlorophenyl)methylidene]-1-benzofuran-3-one
PubChem CID4861175
Molecular FormulaC23H13Cl3O4
Molecular Weight459.71 g/mol
Exact Mass457.99
IUPAC Name6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(2,3-dichlorophenyl)methylidene]-1-benzofuran-3-one
SMILESO=C(COc1ccc2c(c1)OC(=Cc1cccc(Cl)c1Cl)C2=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H13Cl3O4/c24-15-6-4-13(5-7-15)19(27)12-29-16-8-9-17-20(11-16)30-21(23(17)28)10-14-2-1-3-18(25)22(14)26/h1-11H,12H2
InChIKeyGCEYHEZHTZTKSF-UHFFFAOYSA-N
XLogP6.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.71
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-chlorophenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one
CID 5266131
2-[(2,4-dichlorophenyl)methylidene]-6-[2-(4-fluorophenyl)-2-oxoethoxy]-1-benzofuran-3-one
CID 5266176
2-[(2-fluorophenyl)methylidene]-6-[2-(4-fluorophenyl)-2-oxoethoxy]-1-benzofuran-3-one
CID 5266178
6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one
CID 4861173
6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-(1H-indol-3-ylmethylidene)-1-benzofuran-3-one
CID 3696610
(2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(2-chloro-6-fluorophenyl)methylidene]-1-benzofuran-3-one
CID 6317306
(2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(2-fluorophenyl)methylidene]-1-benzofuran-3-one
CID 19261157
2-[(2-bromophenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one
CID 3906270
[(2Z)-2-[(2,3-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] propanoate
CID 6198889
(2Z)-2-[(2-bromophenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one
CID 2006119
6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-3-one
CID 5266210
(2Z)-2-[(2,3-dichlorophenyl)methylidene]-6-[(2-fluorophenyl)methoxy]-1-benzofuran-3-one
CID 6220422

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(2,3-dichlorophenyl)methylidene]-1-benzofuran-3-one?
The IUPAC name of 6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(2,3-dichlorophenyl)methylidene]-1-benzofuran-3-one (CID 4861175) is 6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(2,3-dichlorophenyl)methylidene]-1-benzofuran-3-one.
What is the SMILES notation for 6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(2,3-dichlorophenyl)methylidene]-1-benzofuran-3-one?
The canonical SMILES for 6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(2,3-dichlorophenyl)methylidene]-1-benzofuran-3-one is O=C(COc1ccc2c(c1)OC(=Cc1cccc(Cl)c1Cl)C2=O)c1ccc(Cl)cc1.
What is the InChIKey of 6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(2,3-dichlorophenyl)methylidene]-1-benzofuran-3-one?
The InChIKey is GCEYHEZHTZTKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13Cl3O4/c24-15-6-4-13(5-7-15)19(27)12-29-16-8-9-17-20(11-16)30-21(23(17)28)10-14-2-1-3-18(25)22(14)26/h1-11H,12H2.
What are the key properties of 6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(2,3-dichlorophenyl)methylidene]-1-benzofuran-3-one?
6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(2,3-dichlorophenyl)methylidene]-1-benzofuran-3-one has a molecular weight of 459.71 g/mol, XLogP of 6.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(2,3-dichlorophenyl)methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 4861175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).