(2Z)-2-[(3-chlorophenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one

C22H13Cl3O3 — CID 6532552

IUPAC(2Z)-2-[(3-chlorophenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one
SMILESO=C1/C(=C/c2cccc(Cl)c2)Oc2cc(OCc3c(Cl)cccc3Cl)ccc21
InChIInChI=1S/C22H13Cl3O3/c23-14-4-1-3-13(9-14)10-21-22(26)16-8-7-15(11-20(16)28-21)27-12-17-18(24)5-2-6-19(17)25/h1-11H,12H2/b21-10-
InChIKeyGFSZNHRMEXLRKD-FBHDLOMBSA-N
MW431.70 g/mol
LogP6.84
Rot. Bonds4

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

(2Z)-2-[(3-chlorophenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one (PubChem CID 6532552) has the molecular formula C22H13Cl3O3 and a molecular weight of 431.70 g/mol. Its IUPAC name is (2Z)-2-[(3-chlorophenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-2-[(3-chlorophenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one
PubChem CID6532552
Molecular FormulaC22H13Cl3O3
Molecular Weight431.70 g/mol
Exact Mass429.99
IUPAC Name(2Z)-2-[(3-chlorophenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one
SMILESO=C1/C(=C/c2cccc(Cl)c2)Oc2cc(OCc3c(Cl)cccc3Cl)ccc21
InChIInChI=1S/C22H13Cl3O3/c23-14-4-1-3-13(9-14)10-21-22(26)16-8-7-15(11-20(16)28-21)27-12-17-18(24)5-2-6-19(17)25/h1-11H,12H2/b21-10-
InChIKeyGFSZNHRMEXLRKD-FBHDLOMBSA-N
XLogP6.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.70
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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
2-[(3-chlorophenyl)methylidene]-6-[(2,4-dichlorophenyl)methoxy]-1-benzofuran-3-one
CID 4861152
(2Z)-6-[(2,6-dichlorophenyl)methoxy]-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one
CID 2005834
(2E)-6-[(2-chloro-6-fluorophenyl)methoxy]-2-[(3-fluorophenyl)methylidene]-1-benzofuran-3-one
CID 2022185
(2Z)-6-[(3-chlorophenyl)methoxy]-2-[(3,4-dichlorophenyl)methylidene]-1-benzofuran-3-one
CID 6220405
2-[(3-chlorophenyl)methylidene]-6-[(3-methoxyphenyl)methoxy]-1-benzofuran-3-one
CID 4861252
(2Z)-6-[(3-chlorophenyl)methoxy]-2-[(4-chlorophenyl)methylidene]-1-benzofuran-3-one
CID 6316690
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
(2Z)-6-[(2-chloro-6-fluorophenyl)methoxy]-2-[(2-chlorophenyl)methylidene]-1-benzofuran-3-one
CID 19261098
(2Z)-6-[(4-chlorophenyl)methoxy]-2-[(3-fluorophenyl)methylidene]-1-benzofuran-3-one
CID 2019420

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(3-chlorophenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one?
The IUPAC name of (2Z)-2-[(3-chlorophenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one (CID 6532552) is (2Z)-2-[(3-chlorophenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-2-[(3-chlorophenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one?
The canonical SMILES for (2Z)-2-[(3-chlorophenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one is O=C1/C(=C/c2cccc(Cl)c2)Oc2cc(OCc3c(Cl)cccc3Cl)ccc21.
What is the InChIKey of (2Z)-2-[(3-chlorophenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one?
The InChIKey is GFSZNHRMEXLRKD-FBHDLOMBSA-N. The full InChI is InChI=1S/C22H13Cl3O3/c23-14-4-1-3-13(9-14)10-21-22(26)16-8-7-15(11-20(16)28-21)27-12-17-18(24)5-2-6-19(17)25/h1-11H,12H2/b21-10-.
What are the key properties of (2Z)-2-[(3-chlorophenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one?
(2Z)-2-[(3-chlorophenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one has a molecular weight of 431.70 g/mol, XLogP of 6.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(3-chlorophenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one is sourced from PubChem (CID 6532552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).