diethyl 3-anilino-3,5-dichloro-1-benzofuran-2,2-dicarboxylate

C20H19Cl2NO5 — CID 102344616

IUPACdiethyl 3-anilino-3,5-dichloro-1-benzofuran-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)Oc2ccc(Cl)cc2C1(Cl)Nc1ccccc1
InChIInChI=1S/C20H19Cl2NO5/c1-3-26-17(24)19(18(25)27-4-2)20(22,23-14-8-6-5-7-9-14)15-12-13(21)10-11-16(15)28-19/h5-12,23H,3-4H2,1-2H3
InChIKeyZGRNYPMWZUENMM-UHFFFAOYSA-N
MW424.28 g/mol
LogP4.10
Rot. Bonds6

About diethyl 3-anilino-3,5-dichloro-1-benzofuran-2,2-dicarboxylate

diethyl 3-anilino-3,5-dichloro-1-benzofuran-2,2-dicarboxylate (PubChem CID 102344616) has the molecular formula C20H19Cl2NO5 and a molecular weight of 424.28 g/mol. Its IUPAC name is diethyl 3-anilino-3,5-dichloro-1-benzofuran-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-anilino-3,5-dichloro-1-benzofuran-2,2-dicarboxylate
PubChem CID102344616
Molecular FormulaC20H19Cl2NO5
Molecular Weight424.28 g/mol
Exact Mass423.06
IUPAC Namediethyl 3-anilino-3,5-dichloro-1-benzofuran-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)Oc2ccc(Cl)cc2C1(Cl)Nc1ccccc1
InChIInChI=1S/C20H19Cl2NO5/c1-3-26-17(24)19(18(25)27-4-2)20(22,23-14-8-6-5-7-9-14)15-12-13(21)10-11-16(15)28-19/h5-12,23H,3-4H2,1-2H3
InChIKeyZGRNYPMWZUENMM-UHFFFAOYSA-N
XLogP4.10
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.28
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-chloro-2-(diethylamino)-4-methyl-4-phenyl-1,3-benzodioxine-2-carboxylate
CID 70575337
diethyl 5-chloro-3-(4-methylanilino)-3H-1-benzofuran-2,2-dicarboxylate
CID 102344617
diethyl 5-chloro-3-phenacyl-3H-1-benzofuran-2,2-dicarboxylate
CID 53495592
diethyl 5-chloro-3-(naphthalen-1-ylamino)-3H-1-benzofuran-2,2-dicarboxylate
CID 102344620
ethyl 7-chloro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
CID 43811078
ethyl 3-(4-chloroanilino)oxolane-3-carboxylate
CID 63333028
ethyl 4-anilino-1-ethylpiperidine-4-carboxylate
CID 60992582
ethyl 2,4,6-trianilino-1H-1,3,5-triazine-4-carboxylate
CID 70023735
ethyl 1-(3-chloroanilino)-3-methylcyclopentane-1-carboxylate
CID 64516653
diethyl oxalate;N-phenylaniline
CID 174415380
ethyl 2-anilino-2-(3-chlorophenyl)propanoate
CID 60992307
diethyl 2-[anilino-(4-chlorophenyl)methyl]butanedioate
CID 16753203

Frequently Asked Questions

What is the IUPAC name of diethyl 3-anilino-3,5-dichloro-1-benzofuran-2,2-dicarboxylate?
The IUPAC name of diethyl 3-anilino-3,5-dichloro-1-benzofuran-2,2-dicarboxylate (CID 102344616) is diethyl 3-anilino-3,5-dichloro-1-benzofuran-2,2-dicarboxylate.
What is the SMILES notation for diethyl 3-anilino-3,5-dichloro-1-benzofuran-2,2-dicarboxylate?
The canonical SMILES for diethyl 3-anilino-3,5-dichloro-1-benzofuran-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)Oc2ccc(Cl)cc2C1(Cl)Nc1ccccc1.
What is the InChIKey of diethyl 3-anilino-3,5-dichloro-1-benzofuran-2,2-dicarboxylate?
The InChIKey is ZGRNYPMWZUENMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2NO5/c1-3-26-17(24)19(18(25)27-4-2)20(22,23-14-8-6-5-7-9-14)15-12-13(21)10-11-16(15)28-19/h5-12,23H,3-4H2,1-2H3.
What are the key properties of diethyl 3-anilino-3,5-dichloro-1-benzofuran-2,2-dicarboxylate?
diethyl 3-anilino-3,5-dichloro-1-benzofuran-2,2-dicarboxylate has a molecular weight of 424.28 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-anilino-3,5-dichloro-1-benzofuran-2,2-dicarboxylate is sourced from PubChem (CID 102344616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).