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

C20H16Cl2O5 — CID 5266582

IUPACpropan-2-yl 2-[[2-[(2,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
SMILESCC(C)OC(=O)COc1ccc2c(c1)OC(=Cc1ccc(Cl)cc1Cl)C2=O
InChIInChI=1S/C20H16Cl2O5/c1-11(2)26-19(23)10-25-14-5-6-15-17(9-14)27-18(20(15)24)7-12-3-4-13(21)8-16(12)22/h3-9,11H,10H2,1-2H3
InChIKeyFJMYWTRGYDMMOX-UHFFFAOYSA-N
MW407.25 g/mol
LogP4.94
Rot. Bonds5

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

propan-2-yl 2-[[2-[(2,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate (PubChem CID 5266582) has the molecular formula C20H16Cl2O5 and a molecular weight of 407.25 g/mol. Its IUPAC name is propan-2-yl 2-[[2-[(2,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[[2-[(2,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
PubChem CID5266582
Molecular FormulaC20H16Cl2O5
Molecular Weight407.25 g/mol
Exact Mass406.04
IUPAC Namepropan-2-yl 2-[[2-[(2,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
SMILESCC(C)OC(=O)COc1ccc2c(c1)OC(=Cc1ccc(Cl)cc1Cl)C2=O
InChIInChI=1S/C20H16Cl2O5/c1-11(2)26-19(23)10-25-14-5-6-15-17(9-14)27-18(20(15)24)7-12-3-4-13(21)8-16(12)22/h3-9,11H,10H2,1-2H3
InChIKeyFJMYWTRGYDMMOX-UHFFFAOYSA-N
XLogP4.94
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.25
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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
2-[(2,4-dichlorophenyl)methylidene]-6-(2-methylprop-2-enoxy)-1-benzofuran-3-one
CID 5265273
2-[[2-[(2,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetohydrazide
CID 4973657
propan-2-yl 2-[[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 2004484
2-[(2,4-dichlorophenyl)methylidene]-6-[2-(4-fluorophenyl)-2-oxoethoxy]-1-benzofuran-3-one
CID 5266176
propan-2-yl 2-[[(2Z)-3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetate
CID 6317600
(2Z)-2-[(2,4-dichlorophenyl)methylidene]-6-[(4-methoxyphenyl)methoxy]-1-benzofuran-3-one
CID 6317826
propan-2-yl 2-[[2-[(3-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 5266587
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
methyl 2-[[3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetate
CID 3345321

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[2-[(2,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate?
The IUPAC name of propan-2-yl 2-[[2-[(2,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate (CID 5266582) is propan-2-yl 2-[[2-[(2,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate.
What is the SMILES notation for propan-2-yl 2-[[2-[(2,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate?
The canonical SMILES for propan-2-yl 2-[[2-[(2,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate is CC(C)OC(=O)COc1ccc2c(c1)OC(=Cc1ccc(Cl)cc1Cl)C2=O.
What is the InChIKey of propan-2-yl 2-[[2-[(2,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate?
The InChIKey is FJMYWTRGYDMMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2O5/c1-11(2)26-19(23)10-25-14-5-6-15-17(9-14)27-18(20(15)24)7-12-3-4-13(21)8-16(12)22/h3-9,11H,10H2,1-2H3.
What are the key properties of propan-2-yl 2-[[2-[(2,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate?
propan-2-yl 2-[[2-[(2,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate has a molecular weight of 407.25 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[2-[(2,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate is sourced from PubChem (CID 5266582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).