(2Z)-6-[(2,6-dichlorophenyl)methoxy]-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one

C21H13Cl2NO3 — CID 2005834

IUPAC(2Z)-6-[(2,6-dichlorophenyl)methoxy]-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one
SMILESO=C1/C(=C/c2ccncc2)Oc2cc(OCc3c(Cl)cccc3Cl)ccc21
InChIInChI=1S/C21H13Cl2NO3/c22-17-2-1-3-18(23)16(17)12-26-14-4-5-15-19(11-14)27-20(21(15)25)10-13-6-8-24-9-7-13/h1-11H,12H2/b20-10-
InChIKeyRXLDFXRPNXERJQ-JMIUGGIZSA-N
MW398.25 g/mol
LogP5.58
Rot. Bonds4

About (2Z)-6-[(2,6-dichlorophenyl)methoxy]-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one

(2Z)-6-[(2,6-dichlorophenyl)methoxy]-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one (PubChem CID 2005834) has the molecular formula C21H13Cl2NO3 and a molecular weight of 398.25 g/mol. Its IUPAC name is (2Z)-6-[(2,6-dichlorophenyl)methoxy]-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-6-[(2,6-dichlorophenyl)methoxy]-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one
PubChem CID2005834
Molecular FormulaC21H13Cl2NO3
Molecular Weight398.25 g/mol
Exact Mass397.03
IUPAC Name(2Z)-6-[(2,6-dichlorophenyl)methoxy]-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one
SMILESO=C1/C(=C/c2ccncc2)Oc2cc(OCc3c(Cl)cccc3Cl)ccc21
InChIInChI=1S/C21H13Cl2NO3/c22-17-2-1-3-18(23)16(17)12-26-14-4-5-15-19(11-14)27-20(21(15)25)10-13-6-8-24-9-7-13/h1-11H,12H2/b20-10-
InChIKeyRXLDFXRPNXERJQ-JMIUGGIZSA-N
XLogP5.58
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.25
LogP ≤ 55.58
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

(2Z)-2-benzylidene-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one
CID 19261053
2-benzylidene-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one
CID 5265805
(2Z)-2-[(3-chlorophenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one
CID 6532552
(2Z)-6-[(3-chlorophenyl)methoxy]-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one
CID 2022262
6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one
CID 4861169
2-[(2-chloro-6-fluorophenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one
CID 5265797
(2E)-6-[(2,6-dichlorophenyl)methoxy]-2-[(5-methylfuran-2-yl)methylidene]-1-benzofuran-3-one
CID 2000116
(2E)-6-[(2-chloro-6-fluorophenyl)methoxy]-2-[(3-fluorophenyl)methylidene]-1-benzofuran-3-one
CID 2022185
(2Z)-6-[(2-chloro-6-fluorophenyl)methoxy]-2-[(2-chlorophenyl)methylidene]-1-benzofuran-3-one
CID 19261098
(2Z)-6-[(2-chloro-6-fluorophenyl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-1-benzofuran-3-one
CID 95022172
(2Z)-6-[(2,6-dichlorophenyl)methoxy]-2-[(2,5-dimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 2025832
(2Z)-6-[(4-nitrophenyl)methoxy]-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one
CID 2015882

Frequently Asked Questions

What is the IUPAC name of (2Z)-6-[(2,6-dichlorophenyl)methoxy]-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one?
The IUPAC name of (2Z)-6-[(2,6-dichlorophenyl)methoxy]-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one (CID 2005834) is (2Z)-6-[(2,6-dichlorophenyl)methoxy]-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-6-[(2,6-dichlorophenyl)methoxy]-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one?
The canonical SMILES for (2Z)-6-[(2,6-dichlorophenyl)methoxy]-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one is O=C1/C(=C/c2ccncc2)Oc2cc(OCc3c(Cl)cccc3Cl)ccc21.
What is the InChIKey of (2Z)-6-[(2,6-dichlorophenyl)methoxy]-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one?
The InChIKey is RXLDFXRPNXERJQ-JMIUGGIZSA-N. The full InChI is InChI=1S/C21H13Cl2NO3/c22-17-2-1-3-18(23)16(17)12-26-14-4-5-15-19(11-14)27-20(21(15)25)10-13-6-8-24-9-7-13/h1-11H,12H2/b20-10-.
What are the key properties of (2Z)-6-[(2,6-dichlorophenyl)methoxy]-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one?
(2Z)-6-[(2,6-dichlorophenyl)methoxy]-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one has a molecular weight of 398.25 g/mol, XLogP of 5.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-6-[(2,6-dichlorophenyl)methoxy]-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one is sourced from PubChem (CID 2005834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).