methyl 2-[[2-[(2,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate

C18H12Cl2O5 — CID 3572622

IUPACmethyl 2-[[2-[(2,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
SMILESCOC(=O)COc1ccc2c(c1)OC(=Cc1ccc(Cl)cc1Cl)C2=O
InChIInChI=1S/C18H12Cl2O5/c1-23-17(21)9-24-12-4-5-13-15(8-12)25-16(18(13)22)6-10-2-3-11(19)7-14(10)20/h2-8H,9H2,1H3
InChIKeyXTRKIBRFEDNBJB-UHFFFAOYSA-N
MW379.20 g/mol
LogP4.16
Rot. Bonds4

About methyl 2-[[2-[(2,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate

methyl 2-[[2-[(2,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate (PubChem CID 3572622) has the molecular formula C18H12Cl2O5 and a molecular weight of 379.20 g/mol. Its IUPAC name is methyl 2-[[2-[(2,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[(2,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
PubChem CID3572622
Molecular FormulaC18H12Cl2O5
Molecular Weight379.20 g/mol
Exact Mass378.01
IUPAC Namemethyl 2-[[2-[(2,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
SMILESCOC(=O)COc1ccc2c(c1)OC(=Cc1ccc(Cl)cc1Cl)C2=O
InChIInChI=1S/C18H12Cl2O5/c1-23-17(21)9-24-12-4-5-13-15(8-12)25-16(18(13)22)6-10-2-3-11(19)7-14(10)20/h2-8H,9H2,1H3
InChIKeyXTRKIBRFEDNBJB-UHFFFAOYSA-N
XLogP4.16
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.20
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[[2-[(2,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate with MolForge

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Related Compounds

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-methylprop-2-enoxy)-1-benzofuran-3-one
CID 5265273
2-[(2,4-dichlorophenyl)methylidene]-6-[2-(4-fluorophenyl)-2-oxoethoxy]-1-benzofuran-3-one
CID 5266176
(2Z)-2-[(2,4-dichlorophenyl)methylidene]-6-[(4-methoxyphenyl)methoxy]-1-benzofuran-3-one
CID 6317826
methyl 2-[[3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetate
CID 3345321
2-[(2,4-dichlorophenyl)methylidene]-6-hydroxy-1-benzofuran-3-one
CID 943159
[2-[(2,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate
CID 5264446
6-[(2,4-dichlorophenyl)methoxy]-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 3881463
ethyl 2-[[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 6316305
6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(2,3-dichlorophenyl)methylidene]-1-benzofuran-3-one
CID 4861175

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(2,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate?
The IUPAC name of methyl 2-[[2-[(2,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate (CID 3572622) is methyl 2-[[2-[(2,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate.
What is the SMILES notation for methyl 2-[[2-[(2,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate?
The canonical SMILES for methyl 2-[[2-[(2,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate is COC(=O)COc1ccc2c(c1)OC(=Cc1ccc(Cl)cc1Cl)C2=O.
What is the InChIKey of methyl 2-[[2-[(2,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate?
The InChIKey is XTRKIBRFEDNBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2O5/c1-23-17(21)9-24-12-4-5-13-15(8-12)25-16(18(13)22)6-10-2-3-11(19)7-14(10)20/h2-8H,9H2,1H3.
What are the key properties of methyl 2-[[2-[(2,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate?
methyl 2-[[2-[(2,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate has a molecular weight of 379.20 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(2,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate is sourced from PubChem (CID 3572622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).