2-[(2,4-dichlorophenyl)methylidene]-6-(2-methylprop-2-enoxy)-1-benzofuran-3-one

C19H14Cl2O3 — CID 5265273

IUPAC2-[(2,4-dichlorophenyl)methylidene]-6-(2-methylprop-2-enoxy)-1-benzofuran-3-one
SMILESC=C(C)COc1ccc2c(c1)OC(=Cc1ccc(Cl)cc1Cl)C2=O
InChIInChI=1S/C19H14Cl2O3/c1-11(2)10-23-14-5-6-15-17(9-14)24-18(19(15)22)7-12-3-4-13(20)8-16(12)21/h3-9H,1,10H2,2H3
InChIKeyCCHFWWWUCJSBDE-UHFFFAOYSA-N
MW361.22 g/mol
LogP5.56
Rot. Bonds4

About 2-[(2,4-dichlorophenyl)methylidene]-6-(2-methylprop-2-enoxy)-1-benzofuran-3-one

2-[(2,4-dichlorophenyl)methylidene]-6-(2-methylprop-2-enoxy)-1-benzofuran-3-one (PubChem CID 5265273) has the molecular formula C19H14Cl2O3 and a molecular weight of 361.22 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methylidene]-6-(2-methylprop-2-enoxy)-1-benzofuran-3-one.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methylidene]-6-(2-methylprop-2-enoxy)-1-benzofuran-3-one
PubChem CID5265273
Molecular FormulaC19H14Cl2O3
Molecular Weight361.22 g/mol
Exact Mass360.03
IUPAC Name2-[(2,4-dichlorophenyl)methylidene]-6-(2-methylprop-2-enoxy)-1-benzofuran-3-one
SMILESC=C(C)COc1ccc2c(c1)OC(=Cc1ccc(Cl)cc1Cl)C2=O
InChIInChI=1S/C19H14Cl2O3/c1-11(2)10-23-14-5-6-15-17(9-14)24-18(19(15)22)7-12-3-4-13(20)8-16(12)21/h3-9H,1,10H2,2H3
InChIKeyCCHFWWWUCJSBDE-UHFFFAOYSA-N
XLogP5.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.22
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[2-[(2,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 3572622
ethyl 2-[[(2Z)-2-[(2,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 6316303
propan-2-yl 2-[[2-[(2,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 5266582
2-[[2-[(2,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetohydrazide
CID 4973657
2-[(2,4-dichlorophenyl)methylidene]-6-[2-(4-fluorophenyl)-2-oxoethoxy]-1-benzofuran-3-one
CID 5266176
6-(2-methylprop-2-enoxy)-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 3830880
(2Z)-2-[(2,4-dichlorophenyl)methylidene]-6-[(4-methoxyphenyl)methoxy]-1-benzofuran-3-one
CID 6317826
2-(1H-indol-3-ylmethylidene)-6-(2-methylprop-2-enoxy)-1-benzofuran-3-one
CID 3778988
2-[(2,4-dichlorophenyl)methylidene]-6-hydroxy-1-benzofuran-3-one
CID 943159
methyl 4-[[6-(2-methylprop-2-enoxy)-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate
CID 3740666
[2-[(2,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate
CID 5264446
[2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] acetate
CID 5263943

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)methylidene]-6-(2-methylprop-2-enoxy)-1-benzofuran-3-one?
The IUPAC name of 2-[(2,4-dichlorophenyl)methylidene]-6-(2-methylprop-2-enoxy)-1-benzofuran-3-one (CID 5265273) is 2-[(2,4-dichlorophenyl)methylidene]-6-(2-methylprop-2-enoxy)-1-benzofuran-3-one.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methylidene]-6-(2-methylprop-2-enoxy)-1-benzofuran-3-one?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methylidene]-6-(2-methylprop-2-enoxy)-1-benzofuran-3-one is C=C(C)COc1ccc2c(c1)OC(=Cc1ccc(Cl)cc1Cl)C2=O.
What is the InChIKey of 2-[(2,4-dichlorophenyl)methylidene]-6-(2-methylprop-2-enoxy)-1-benzofuran-3-one?
The InChIKey is CCHFWWWUCJSBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2O3/c1-11(2)10-23-14-5-6-15-17(9-14)24-18(19(15)22)7-12-3-4-13(20)8-16(12)21/h3-9H,1,10H2,2H3.
What are the key properties of 2-[(2,4-dichlorophenyl)methylidene]-6-(2-methylprop-2-enoxy)-1-benzofuran-3-one?
2-[(2,4-dichlorophenyl)methylidene]-6-(2-methylprop-2-enoxy)-1-benzofuran-3-one has a molecular weight of 361.22 g/mol, XLogP of 5.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)methylidene]-6-(2-methylprop-2-enoxy)-1-benzofuran-3-one is sourced from PubChem (CID 5265273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).