ethyl 2-(4-acetyl-3-fluorobenzoyl)-3-(2,3-dihydro-1-benzofuran-6-yl)-4-nitrobutanoate

C23H22FNO7 — CID 11826373

IUPACethyl 2-(4-acetyl-3-fluorobenzoyl)-3-(2,3-dihydro-1-benzofuran-6-yl)-4-nitrobutanoate
SMILESCCOC(=O)C(C(=O)c1ccc(C(C)=O)c(F)c1)C(C[N+](=O)[O-])c1ccc2c(c1)OCC2
InChIInChI=1S/C23H22FNO7/c1-3-31-23(28)21(22(27)16-6-7-17(13(2)26)19(24)10-16)18(12-25(29)30)15-5-4-14-8-9-32-20(14)11-15/h4-7,10-11,18,21H,3,8-9,12H2,1-2H3
InChIKeyOVXLNUIKBVQCDE-UHFFFAOYSA-N
MW443.43 g/mol
LogP3.39
Rot. Bonds9

About ethyl 2-(4-acetyl-3-fluorobenzoyl)-3-(2,3-dihydro-1-benzofuran-6-yl)-4-nitrobutanoate

ethyl 2-(4-acetyl-3-fluorobenzoyl)-3-(2,3-dihydro-1-benzofuran-6-yl)-4-nitrobutanoate (PubChem CID 11826373) has the molecular formula C23H22FNO7 and a molecular weight of 443.43 g/mol. Its IUPAC name is ethyl 2-(4-acetyl-3-fluorobenzoyl)-3-(2,3-dihydro-1-benzofuran-6-yl)-4-nitrobutanoate.

Molecular Properties

Compound Nameethyl 2-(4-acetyl-3-fluorobenzoyl)-3-(2,3-dihydro-1-benzofuran-6-yl)-4-nitrobutanoate
PubChem CID11826373
Molecular FormulaC23H22FNO7
Molecular Weight443.43 g/mol
Exact Mass443.14
IUPAC Nameethyl 2-(4-acetyl-3-fluorobenzoyl)-3-(2,3-dihydro-1-benzofuran-6-yl)-4-nitrobutanoate
SMILESCCOC(=O)C(C(=O)c1ccc(C(C)=O)c(F)c1)C(C[N+](=O)[O-])c1ccc2c(c1)OCC2
InChIInChI=1S/C23H22FNO7/c1-3-31-23(28)21(22(27)16-6-7-17(13(2)26)19(24)10-16)18(12-25(29)30)15-5-4-14-8-9-32-20(14)11-15/h4-7,10-11,18,21H,3,8-9,12H2,1-2H3
InChIKeyOVXLNUIKBVQCDE-UHFFFAOYSA-N
XLogP3.39
TPSA112.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-(4-acetyl-3-fluorobenzoyl)-3-(2,3-dihydro-1-benzofuran-6-yl)-4-nitrobutanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-acetyl-3-fluorobenzoyl)-3-(2,3-dihydro-1-benzofuran-6-yl)-4-nitrobutanoate?
The IUPAC name of ethyl 2-(4-acetyl-3-fluorobenzoyl)-3-(2,3-dihydro-1-benzofuran-6-yl)-4-nitrobutanoate (CID 11826373) is ethyl 2-(4-acetyl-3-fluorobenzoyl)-3-(2,3-dihydro-1-benzofuran-6-yl)-4-nitrobutanoate.
What is the SMILES notation for ethyl 2-(4-acetyl-3-fluorobenzoyl)-3-(2,3-dihydro-1-benzofuran-6-yl)-4-nitrobutanoate?
The canonical SMILES for ethyl 2-(4-acetyl-3-fluorobenzoyl)-3-(2,3-dihydro-1-benzofuran-6-yl)-4-nitrobutanoate is CCOC(=O)C(C(=O)c1ccc(C(C)=O)c(F)c1)C(C[N+](=O)[O-])c1ccc2c(c1)OCC2.
What is the InChIKey of ethyl 2-(4-acetyl-3-fluorobenzoyl)-3-(2,3-dihydro-1-benzofuran-6-yl)-4-nitrobutanoate?
The InChIKey is OVXLNUIKBVQCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FNO7/c1-3-31-23(28)21(22(27)16-6-7-17(13(2)26)19(24)10-16)18(12-25(29)30)15-5-4-14-8-9-32-20(14)11-15/h4-7,10-11,18,21H,3,8-9,12H2,1-2H3.
What are the key properties of ethyl 2-(4-acetyl-3-fluorobenzoyl)-3-(2,3-dihydro-1-benzofuran-6-yl)-4-nitrobutanoate?
ethyl 2-(4-acetyl-3-fluorobenzoyl)-3-(2,3-dihydro-1-benzofuran-6-yl)-4-nitrobutanoate has a molecular weight of 443.43 g/mol, XLogP of 3.39, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-acetyl-3-fluorobenzoyl)-3-(2,3-dihydro-1-benzofuran-6-yl)-4-nitrobutanoate is sourced from PubChem (CID 11826373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).