[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate

C20H17NO7 — CID 7186841

IUPAC[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
SMILESCOc1ccc2oc(C(=O)OCC(=O)c3ccc(C)c([N+](=O)[O-])c3)c(C)c2c1
InChIInChI=1S/C20H17NO7/c1-11-4-5-13(8-16(11)21(24)25)17(22)10-27-20(23)19-12(2)15-9-14(26-3)6-7-18(15)28-19/h4-9H,10H2,1-3H3
InChIKeyHHFKJFXAFVIQRY-UHFFFAOYSA-N
MW383.36 g/mol
LogP4.01
Rot. Bonds6

About [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate

[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 7186841) has the molecular formula C20H17NO7 and a molecular weight of 383.36 g/mol. Its IUPAC name is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
PubChem CID7186841
Molecular FormulaC20H17NO7
Molecular Weight383.36 g/mol
Exact Mass383.10
IUPAC Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
SMILESCOc1ccc2oc(C(=O)OCC(=O)c3ccc(C)c([N+](=O)[O-])c3)c(C)c2c1
InChIInChI=1S/C20H17NO7/c1-11-4-5-13(8-16(11)21(24)25)17(22)10-27-20(23)19-12(2)15-9-14(26-3)6-7-18(15)28-19/h4-9H,10H2,1-3H3
InChIKeyHHFKJFXAFVIQRY-UHFFFAOYSA-N
XLogP4.01
TPSA108.88 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 ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate 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

[2-(3-fluorophenyl)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 8675985
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-methoxybenzoate
CID 7985964
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 3938686
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7270221
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7891092
(6,7-dimethyl-2-oxochromen-4-yl)methyl 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7186889
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 8516992
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 3808658
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 55305040
[2-oxo-2-(propylcarbamoylamino)ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7186892
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 7663226
[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7704618

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate (CID 7186841) is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate is COc1ccc2oc(C(=O)OCC(=O)c3ccc(C)c([N+](=O)[O-])c3)c(C)c2c1.
What is the InChIKey of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is HHFKJFXAFVIQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO7/c1-11-4-5-13(8-16(11)21(24)25)17(22)10-27-20(23)19-12(2)15-9-14(26-3)6-7-18(15)28-19/h4-9H,10H2,1-3H3.
What are the key properties of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate?
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 383.36 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 7186841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).