6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one

C22H14ClNO4 — CID 4861173

IUPAC6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one
SMILESO=C(COc1ccc2c(c1)OC(=Cc1cccnc1)C2=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H14ClNO4/c23-16-5-3-15(4-6-16)19(25)13-27-17-7-8-18-20(11-17)28-21(22(18)26)10-14-2-1-9-24-12-14/h1-12H,13H2
InChIKeyHDFICPAJQBAAAM-UHFFFAOYSA-N
MW391.81 g/mol
LogP4.61
Rot. Bonds5

About 6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one

6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one (PubChem CID 4861173) has the molecular formula C22H14ClNO4 and a molecular weight of 391.81 g/mol. Its IUPAC name is 6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one.

Molecular Properties

Compound Name6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one
PubChem CID4861173
Molecular FormulaC22H14ClNO4
Molecular Weight391.81 g/mol
Exact Mass391.06
IUPAC Name6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one
SMILESO=C(COc1ccc2c(c1)OC(=Cc1cccnc1)C2=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H14ClNO4/c23-16-5-3-15(4-6-16)19(25)13-27-17-7-8-18-20(11-17)28-21(22(18)26)10-14-2-1-9-24-12-14/h1-12H,13H2
InChIKeyHDFICPAJQBAAAM-UHFFFAOYSA-N
XLogP4.61
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.81
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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
6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-3-one
CID 5266210
6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(2,3-dichlorophenyl)methylidene]-1-benzofuran-3-one
CID 4861175
6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(3,4-dimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 3785166
6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one
CID 3501358
(2E)-6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(E)-3-phenylprop-2-enylidene]-1-benzofuran-3-one
CID 2009356
(2Z)-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one
CID 6220443
2-benzylidene-6-[2-(4-bromophenyl)-2-oxoethoxy]-1-benzofuran-3-one
CID 5266346
2-benzylidene-6-[2-(4-fluorophenyl)-2-oxoethoxy]-1-benzofuran-3-one
CID 5266201
6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one
CID 4037384
6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-(1H-indol-3-ylmethylidene)-1-benzofuran-3-one
CID 3696610
2-[(2,4-dichlorophenyl)methylidene]-6-[2-(4-fluorophenyl)-2-oxoethoxy]-1-benzofuran-3-one
CID 5266176

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one?
The IUPAC name of 6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one (CID 4861173) is 6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one.
What is the SMILES notation for 6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one?
The canonical SMILES for 6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one is O=C(COc1ccc2c(c1)OC(=Cc1cccnc1)C2=O)c1ccc(Cl)cc1.
What is the InChIKey of 6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one?
The InChIKey is HDFICPAJQBAAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClNO4/c23-16-5-3-15(4-6-16)19(25)13-27-17-7-8-18-20(11-17)28-21(22(18)26)10-14-2-1-9-24-12-14/h1-12H,13H2.
What are the key properties of 6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one?
6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one has a molecular weight of 391.81 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one is sourced from PubChem (CID 4861173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).