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

C22H14Cl2O3 — CID 19261053

IUPAC(2Z)-2-benzylidene-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one
SMILESO=C1/C(=C/c2ccccc2)Oc2cc(OCc3c(Cl)cccc3Cl)ccc21
InChIInChI=1S/C22H14Cl2O3/c23-18-7-4-8-19(24)17(18)13-26-15-9-10-16-20(12-15)27-21(22(16)25)11-14-5-2-1-3-6-14/h1-12H,13H2/b21-11-
InChIKeyYQDFCCSAHDKOPY-NHDPSOOVSA-N
MW397.26 g/mol
LogP6.19
Rot. Bonds4

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

(2Z)-2-benzylidene-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one (PubChem CID 19261053) has the molecular formula C22H14Cl2O3 and a molecular weight of 397.26 g/mol. Its IUPAC name is (2Z)-2-benzylidene-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-2-benzylidene-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one
PubChem CID19261053
Molecular FormulaC22H14Cl2O3
Molecular Weight397.26 g/mol
Exact Mass396.03
IUPAC Name(2Z)-2-benzylidene-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one
SMILESO=C1/C(=C/c2ccccc2)Oc2cc(OCc3c(Cl)cccc3Cl)ccc21
InChIInChI=1S/C22H14Cl2O3/c23-18-7-4-8-19(24)17(18)13-26-15-9-10-16-20(12-15)27-21(22(16)25)11-14-5-2-1-3-6-14/h1-12H,13H2/b21-11-
InChIKeyYQDFCCSAHDKOPY-NHDPSOOVSA-N
XLogP6.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.26
LogP ≤ 56.19
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

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-[(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-[(2-chloro-6-fluorophenyl)methoxy]-2-[(2-chlorophenyl)methylidene]-1-benzofuran-3-one
CID 19261098
6-[(2-chlorophenyl)methoxy]-2-[(4-phenylphenyl)methylidene]-1-benzofuran-3-one
CID 3538773
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
2-[(4-bromophenyl)methylidene]-6-[(2-chlorophenyl)methoxy]-1-benzofuran-3-one
CID 3880430
2-benzylidene-6-[(2-methylphenyl)methoxy]-1-benzofuran-3-one
CID 5265515
(2Z)-6-[(2-chloro-6-fluorophenyl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-1-benzofuran-3-one
CID 95022172
2-[(3-chlorophenyl)methylidene]-6-[(2,4-dichlorophenyl)methoxy]-1-benzofuran-3-one
CID 4861152

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-benzylidene-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one?
The IUPAC name of (2Z)-2-benzylidene-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one (CID 19261053) is (2Z)-2-benzylidene-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-2-benzylidene-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one?
The canonical SMILES for (2Z)-2-benzylidene-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one is O=C1/C(=C/c2ccccc2)Oc2cc(OCc3c(Cl)cccc3Cl)ccc21.
What is the InChIKey of (2Z)-2-benzylidene-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one?
The InChIKey is YQDFCCSAHDKOPY-NHDPSOOVSA-N. The full InChI is InChI=1S/C22H14Cl2O3/c23-18-7-4-8-19(24)17(18)13-26-15-9-10-16-20(12-15)27-21(22(16)25)11-14-5-2-1-3-6-14/h1-12H,13H2/b21-11-.
What are the key properties of (2Z)-2-benzylidene-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one?
(2Z)-2-benzylidene-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one has a molecular weight of 397.26 g/mol, XLogP of 6.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-benzylidene-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one is sourced from PubChem (CID 19261053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).