ethyl 3-[[2-(4-nitrophenoxy)acetyl]oxymethyl]-1-benzofuran-2-carboxylate

C20H17NO8 — CID 8566318

IUPACethyl 3-[[2-(4-nitrophenoxy)acetyl]oxymethyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1COC(=O)COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H17NO8/c1-2-26-20(23)19-16(15-5-3-4-6-17(15)29-19)11-28-18(22)12-27-14-9-7-13(8-10-14)21(24)25/h3-10H,2,11-12H2,1H3
InChIKeyNLCCAZMJJLKKES-UHFFFAOYSA-N
MW399.36 g/mol
LogP3.64
Rot. Bonds8

About ethyl 3-[[2-(4-nitrophenoxy)acetyl]oxymethyl]-1-benzofuran-2-carboxylate

ethyl 3-[[2-(4-nitrophenoxy)acetyl]oxymethyl]-1-benzofuran-2-carboxylate (PubChem CID 8566318) has the molecular formula C20H17NO8 and a molecular weight of 399.36 g/mol. Its IUPAC name is ethyl 3-[[2-(4-nitrophenoxy)acetyl]oxymethyl]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[2-(4-nitrophenoxy)acetyl]oxymethyl]-1-benzofuran-2-carboxylate
PubChem CID8566318
Molecular FormulaC20H17NO8
Molecular Weight399.36 g/mol
Exact Mass399.10
IUPAC Nameethyl 3-[[2-(4-nitrophenoxy)acetyl]oxymethyl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccccc2c1COC(=O)COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H17NO8/c1-2-26-20(23)19-16(15-5-3-4-6-17(15)29-19)11-28-18(22)12-27-14-9-7-13(8-10-14)21(24)25/h3-10H,2,11-12H2,1H3
InChIKeyNLCCAZMJJLKKES-UHFFFAOYSA-N
XLogP3.64
TPSA118.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.36
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 3-[[2-(4-nitrophenoxy)acetyl]oxymethyl]-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

ethyl 3-[[2-(4-chlorophenoxy)acetyl]oxymethyl]-1-benzofuran-2-carboxylate
CID 16560190
(3-nitrophenyl)methyl 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 3908224
ethyl 3-[(4-methoxybenzoyl)oxymethyl]-1-benzofuran-2-carboxylate
CID 16560150
ethyl 3-nitro-1-benzofuran-2-carboxylate
CID 154251885
ethyl 3-[(5-methylfuran-2-carbonyl)oxymethyl]-1-benzofuran-2-carboxylate
CID 8531697
ethyl 3-[(7-nitro-4-oxoquinazolin-3-yl)methyl]-1-benzofuran-2-carboxylate
CID 78788520
ethyl 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]oxymethyl]-1-benzofuran-2-carboxylate
CID 8510356
ethyl 3-[(3,5-dimethoxybenzoyl)oxymethyl]-1-benzofuran-2-carboxylate
CID 16560186
ethyl 3-[3-(2-methoxyphenyl)propanoyloxymethyl]-1-benzofuran-2-carboxylate
CID 16560398
[2-(ethylcarbamoylamino)-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 2648017
ethyl 3-[(5-methylthiophene-2-carbonyl)oxymethyl]-1-benzofuran-2-carboxylate
CID 16560148
ethyl 3-[[4-(hydroxymethyl)benzoyl]oxymethyl]-1-benzofuran-2-carboxylate
CID 8535590

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(4-nitrophenoxy)acetyl]oxymethyl]-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 3-[[2-(4-nitrophenoxy)acetyl]oxymethyl]-1-benzofuran-2-carboxylate (CID 8566318) is ethyl 3-[[2-(4-nitrophenoxy)acetyl]oxymethyl]-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 3-[[2-(4-nitrophenoxy)acetyl]oxymethyl]-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 3-[[2-(4-nitrophenoxy)acetyl]oxymethyl]-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccccc2c1COC(=O)COc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 3-[[2-(4-nitrophenoxy)acetyl]oxymethyl]-1-benzofuran-2-carboxylate?
The InChIKey is NLCCAZMJJLKKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO8/c1-2-26-20(23)19-16(15-5-3-4-6-17(15)29-19)11-28-18(22)12-27-14-9-7-13(8-10-14)21(24)25/h3-10H,2,11-12H2,1H3.
What are the key properties of ethyl 3-[[2-(4-nitrophenoxy)acetyl]oxymethyl]-1-benzofuran-2-carboxylate?
ethyl 3-[[2-(4-nitrophenoxy)acetyl]oxymethyl]-1-benzofuran-2-carboxylate has a molecular weight of 399.36 g/mol, XLogP of 3.64, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(4-nitrophenoxy)acetyl]oxymethyl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 8566318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).