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

C22H13Cl3O3 — CID 6220405

IUPAC(2Z)-6-[(3-chlorophenyl)methoxy]-2-[(3,4-dichlorophenyl)methylidene]-1-benzofuran-3-one
SMILESO=C1/C(=C/c2ccc(Cl)c(Cl)c2)Oc2cc(OCc3cccc(Cl)c3)ccc21
InChIInChI=1S/C22H13Cl3O3/c23-15-3-1-2-14(8-15)12-27-16-5-6-17-20(11-16)28-21(22(17)26)10-13-4-7-18(24)19(25)9-13/h1-11H,12H2/b21-10-
InChIKeyNYEWNXVUFZUMQT-FBHDLOMBSA-N
MW431.70 g/mol
LogP6.84
Rot. Bonds4

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

(2Z)-6-[(3-chlorophenyl)methoxy]-2-[(3,4-dichlorophenyl)methylidene]-1-benzofuran-3-one (PubChem CID 6220405) has the molecular formula C22H13Cl3O3 and a molecular weight of 431.70 g/mol. Its IUPAC name is (2Z)-6-[(3-chlorophenyl)methoxy]-2-[(3,4-dichlorophenyl)methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-6-[(3-chlorophenyl)methoxy]-2-[(3,4-dichlorophenyl)methylidene]-1-benzofuran-3-one
PubChem CID6220405
Molecular FormulaC22H13Cl3O3
Molecular Weight431.70 g/mol
Exact Mass429.99
IUPAC Name(2Z)-6-[(3-chlorophenyl)methoxy]-2-[(3,4-dichlorophenyl)methylidene]-1-benzofuran-3-one
SMILESO=C1/C(=C/c2ccc(Cl)c(Cl)c2)Oc2cc(OCc3cccc(Cl)c3)ccc21
InChIInChI=1S/C22H13Cl3O3/c23-15-3-1-2-14(8-15)12-27-16-5-6-17-20(11-16)28-21(22(17)26)10-13-4-7-18(24)19(25)9-13/h1-11H,12H2/b21-10-
InChIKeyNYEWNXVUFZUMQT-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)-6-[(3-chlorophenyl)methoxy]-2-[(4-chlorophenyl)methylidene]-1-benzofuran-3-one
CID 6316690
(2Z)-6-[(3-chlorophenyl)methoxy]-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one
CID 2022262
(2Z)-6-[(3-chlorophenyl)methoxy]-2-[(4-methylphenyl)methylidene]-1-benzofuran-3-one
CID 19261025
2-[(3-chlorophenyl)methylidene]-6-[(3-methoxyphenyl)methoxy]-1-benzofuran-3-one
CID 4861252
(2Z)-2-[(3,4-dichlorophenyl)methylidene]-6-[(4-fluorophenyl)methoxy]-1-benzofuran-3-one
CID 2005453
6-[(3-chlorophenyl)methoxy]-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one
CID 5177321
(2Z)-2-[(3-chlorophenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one
CID 6532552
(2Z)-2-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]-6-hydroxy-1-benzofuran-3-one
CID 177377469
6-[(3,4-dichlorophenyl)methoxy]-2-[(3,4-dimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 5265875
2-[(3-chlorophenyl)methylidene]-6-[(2,4-dichlorophenyl)methoxy]-1-benzofuran-3-one
CID 4861152
(2Z)-2-[(3,4-dichlorophenyl)methylidene]-6-[(4-nitrophenyl)methoxy]-1-benzofuran-3-one
CID 2017519
6-[(2-chloro-4-fluorophenyl)methoxy]-2-[(3,4-dichlorophenyl)methylidene]-1-benzofuran-3-one
CID 4861245

Frequently Asked Questions

What is the IUPAC name of (2Z)-6-[(3-chlorophenyl)methoxy]-2-[(3,4-dichlorophenyl)methylidene]-1-benzofuran-3-one?
The IUPAC name of (2Z)-6-[(3-chlorophenyl)methoxy]-2-[(3,4-dichlorophenyl)methylidene]-1-benzofuran-3-one (CID 6220405) is (2Z)-6-[(3-chlorophenyl)methoxy]-2-[(3,4-dichlorophenyl)methylidene]-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-6-[(3-chlorophenyl)methoxy]-2-[(3,4-dichlorophenyl)methylidene]-1-benzofuran-3-one?
The canonical SMILES for (2Z)-6-[(3-chlorophenyl)methoxy]-2-[(3,4-dichlorophenyl)methylidene]-1-benzofuran-3-one is O=C1/C(=C/c2ccc(Cl)c(Cl)c2)Oc2cc(OCc3cccc(Cl)c3)ccc21.
What is the InChIKey of (2Z)-6-[(3-chlorophenyl)methoxy]-2-[(3,4-dichlorophenyl)methylidene]-1-benzofuran-3-one?
The InChIKey is NYEWNXVUFZUMQT-FBHDLOMBSA-N. The full InChI is InChI=1S/C22H13Cl3O3/c23-15-3-1-2-14(8-15)12-27-16-5-6-17-20(11-16)28-21(22(17)26)10-13-4-7-18(24)19(25)9-13/h1-11H,12H2/b21-10-.
What are the key properties of (2Z)-6-[(3-chlorophenyl)methoxy]-2-[(3,4-dichlorophenyl)methylidene]-1-benzofuran-3-one?
(2Z)-6-[(3-chlorophenyl)methoxy]-2-[(3,4-dichlorophenyl)methylidene]-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)-6-[(3-chlorophenyl)methoxy]-2-[(3,4-dichlorophenyl)methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 6220405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).