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

C20H17NO7 — CID 5266587

IUPACpropan-2-yl 2-[[2-[(3-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
SMILESCC(C)OC(=O)COc1ccc2c(c1)OC(=Cc1cccc([N+](=O)[O-])c1)C2=O
InChIInChI=1S/C20H17NO7/c1-12(2)27-19(22)11-26-15-6-7-16-17(10-15)28-18(20(16)23)9-13-4-3-5-14(8-13)21(24)25/h3-10,12H,11H2,1-2H3
InChIKeyIVTZIODPWDLUNC-UHFFFAOYSA-N
MW383.36 g/mol
LogP3.54
Rot. Bonds6

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

propan-2-yl 2-[[2-[(3-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate (PubChem CID 5266587) has the molecular formula C20H17NO7 and a molecular weight of 383.36 g/mol. Its IUPAC name is propan-2-yl 2-[[2-[(3-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[[2-[(3-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
PubChem CID5266587
Molecular FormulaC20H17NO7
Molecular Weight383.36 g/mol
Exact Mass383.10
IUPAC Namepropan-2-yl 2-[[2-[(3-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
SMILESCC(C)OC(=O)COc1ccc2c(c1)OC(=Cc1cccc([N+](=O)[O-])c1)C2=O
InChIInChI=1S/C20H17NO7/c1-12(2)27-19(22)11-26-15-6-7-16-17(10-15)28-18(20(16)23)9-13-4-3-5-14(8-13)21(24)25/h3-10,12H,11H2,1-2H3
InChIKeyIVTZIODPWDLUNC-UHFFFAOYSA-N
XLogP3.54
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze propan-2-yl 2-[[2-[(3-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2Z)-2-[(3-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate
CID 19260890
propan-2-yl 2-[[(2Z)-3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetate
CID 6317600
[2-[(3-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3,4-dimethoxybenzoate
CID 5264811
propan-2-yl 2-[[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 2004484
propan-2-yl 2-[[2-[(2,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 5266582
[2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate
CID 4551297
tert-butyl 2-[[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 5265365
tert-butyl 2-[(2-benzylidene-3-oxo-1-benzofuran-6-yl)oxy]acetate
CID 5265366
methyl 2-[[3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetate
CID 3345321
2-[[2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetic acid
CID 4975050
6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one
CID 3501358
[2-ethoxy-6-[(Z)-(6-ethoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3-nitrobenzoate
CID 18835930

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[2-[(3-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate?
The IUPAC name of propan-2-yl 2-[[2-[(3-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate (CID 5266587) is propan-2-yl 2-[[2-[(3-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate.
What is the SMILES notation for propan-2-yl 2-[[2-[(3-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate?
The canonical SMILES for propan-2-yl 2-[[2-[(3-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate is CC(C)OC(=O)COc1ccc2c(c1)OC(=Cc1cccc([N+](=O)[O-])c1)C2=O.
What is the InChIKey of propan-2-yl 2-[[2-[(3-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate?
The InChIKey is IVTZIODPWDLUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO7/c1-12(2)27-19(22)11-26-15-6-7-16-17(10-15)28-18(20(16)23)9-13-4-3-5-14(8-13)21(24)25/h3-10,12H,11H2,1-2H3.
What are the key properties of propan-2-yl 2-[[2-[(3-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate?
propan-2-yl 2-[[2-[(3-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate has a molecular weight of 383.36 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[2-[(3-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate is sourced from PubChem (CID 5266587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).