[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate

C20H17ClN2O6 — CID 7617659

IUPAC[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
SMILESCc1ccc2c(CC(=O)OCC(=O)Nc3cc(Cl)ccc3[N+](=O)[O-])coc2c1C
InChIInChI=1S/C20H17ClN2O6/c1-11-3-5-15-13(9-29-20(15)12(11)2)7-19(25)28-10-18(24)22-16-8-14(21)4-6-17(16)23(26)27/h3-6,8-9H,7,10H2,1-2H3,(H,22,24)
InChIKeyFAVSEKALHNXXBX-UHFFFAOYSA-N
MW416.82 g/mol
LogP4.34
Rot. Bonds6

About [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate

[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate (PubChem CID 7617659) has the molecular formula C20H17ClN2O6 and a molecular weight of 416.82 g/mol. Its IUPAC name is [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate.

Molecular Properties

Compound Name[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
PubChem CID7617659
Molecular FormulaC20H17ClN2O6
Molecular Weight416.82 g/mol
Exact Mass416.08
IUPAC Name[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
SMILESCc1ccc2c(CC(=O)OCC(=O)Nc3cc(Cl)ccc3[N+](=O)[O-])coc2c1C
InChIInChI=1S/C20H17ClN2O6/c1-11-3-5-15-13(9-29-20(15)12(11)2)7-19(25)28-10-18(24)22-16-8-14(21)4-6-17(16)23(26)27/h3-6,8-9H,7,10H2,1-2H3,(H,22,24)
InChIKeyFAVSEKALHNXXBX-UHFFFAOYSA-N
XLogP4.34
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.82
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)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

[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
CID 7617679
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
CID 7617878
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 8525096
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
CID 7617933
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2356570
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 2538727
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510846
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3,5-dichlorobenzoate
CID 7723969
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 8525108
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
CID 7617694
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
CID 7617651
[2-(3-methylsulfonylanilino)-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
CID 8984095

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate?
The IUPAC name of [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate (CID 7617659) is [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate.
What is the SMILES notation for [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate?
The canonical SMILES for [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate is Cc1ccc2c(CC(=O)OCC(=O)Nc3cc(Cl)ccc3[N+](=O)[O-])coc2c1C.
What is the InChIKey of [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate?
The InChIKey is FAVSEKALHNXXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O6/c1-11-3-5-15-13(9-29-20(15)12(11)2)7-19(25)28-10-18(24)22-16-8-14(21)4-6-17(16)23(26)27/h3-6,8-9H,7,10H2,1-2H3,(H,22,24).
What are the key properties of [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate?
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate has a molecular weight of 416.82 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate is sourced from PubChem (CID 7617659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).