[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate

C19H15ClN2O7 — CID 3938686

IUPAC[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
SMILESCOc1ccc2oc(C(=O)OCC(=O)Nc3cc(Cl)ccc3[N+](=O)[O-])c(C)c2c1
InChIInChI=1S/C19H15ClN2O7/c1-10-13-8-12(27-2)4-6-16(13)29-18(10)19(24)28-9-17(23)21-14-7-11(20)3-5-15(14)22(25)26/h3-8H,9H2,1-2H3,(H,21,23)
InChIKeyDRVCOOCBTZYLNO-UHFFFAOYSA-N
MW418.79 g/mol
LogP4.11
Rot. Bonds6

About [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate

[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 3938686) has the molecular formula C19H15ClN2O7 and a molecular weight of 418.79 g/mol. Its IUPAC name is [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
PubChem CID3938686
Molecular FormulaC19H15ClN2O7
Molecular Weight418.79 g/mol
Exact Mass418.06
IUPAC Name[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
SMILESCOc1ccc2oc(C(=O)OCC(=O)Nc3cc(Cl)ccc3[N+](=O)[O-])c(C)c2c1
InChIInChI=1S/C19H15ClN2O7/c1-10-13-8-12(27-2)4-6-16(13)29-18(10)19(24)28-9-17(23)21-14-7-11(20)3-5-15(14)22(25)26/h3-8H,9H2,1-2H3,(H,21,23)
InChIKeyDRVCOOCBTZYLNO-UHFFFAOYSA-N
XLogP4.11
TPSA120.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.79
LogP ≤ 54.11
H-Bond Donors ≤ 51
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'}

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Related Compounds

[2-(5-methoxy-2-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
CID 9067592
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 55305040
[2-(4-acetamidoanilino)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7270392
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 2089825
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7186841
[2-(4-fluoroanilino)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7270348
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 46818571
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 8554370
(4-chlorophenyl)methyl 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7186927
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3,5-dichlorobenzoate
CID 7723969
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 4178490
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
CID 7484411

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate (CID 3938686) is [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate is COc1ccc2oc(C(=O)OCC(=O)Nc3cc(Cl)ccc3[N+](=O)[O-])c(C)c2c1.
What is the InChIKey of [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is DRVCOOCBTZYLNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O7/c1-10-13-8-12(27-2)4-6-16(13)29-18(10)19(24)28-9-17(23)21-14-7-11(20)3-5-15(14)22(25)26/h3-8H,9H2,1-2H3,(H,21,23).
What are the key properties of [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate?
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 418.79 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 3938686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).