[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate

C19H15FN2O6 — CID 31669059

IUPAC[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
SMILESCc1cccc([N+](=O)[O-])c1NC(=O)COC(=O)c1oc2c(F)cccc2c1C
InChIInChI=1S/C19H15FN2O6/c1-10-5-3-8-14(22(25)26)16(10)21-15(23)9-27-19(24)17-11(2)12-6-4-7-13(20)18(12)28-17/h3-8H,9H2,1-2H3,(H,21,23)
InChIKeyKFBIXIKSZGLWFS-UHFFFAOYSA-N
MW386.34 g/mol
LogP3.89
Rot. Bonds5

About [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate

[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 31669059) has the molecular formula C19H15FN2O6 and a molecular weight of 386.34 g/mol. Its IUPAC name is [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
PubChem CID31669059
Molecular FormulaC19H15FN2O6
Molecular Weight386.34 g/mol
Exact Mass386.09
IUPAC Name[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
SMILESCc1cccc([N+](=O)[O-])c1NC(=O)COC(=O)c1oc2c(F)cccc2c1C
InChIInChI=1S/C19H15FN2O6/c1-10-5-3-8-14(22(25)26)16(10)21-15(23)9-27-19(24)17-11(2)12-6-4-7-13(20)18(12)28-17/h3-8H,9H2,1-2H3,(H,21,23)
InChIKeyKFBIXIKSZGLWFS-UHFFFAOYSA-N
XLogP3.89
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.34
LogP ≤ 53.89
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'}

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Related Compounds

[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 40766235
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 40766303
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 31668808
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666196
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 46811824
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate
CID 7887674
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 8764087
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 7837798
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-methoxybenzoate
CID 7811082
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3,4-dichlorobenzoate
CID 7509067
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate
CID 8759430
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 31669374

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate (CID 31669059) is [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate is Cc1cccc([N+](=O)[O-])c1NC(=O)COC(=O)c1oc2c(F)cccc2c1C.
What is the InChIKey of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is KFBIXIKSZGLWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN2O6/c1-10-5-3-8-14(22(25)26)16(10)21-15(23)9-27-19(24)17-11(2)12-6-4-7-13(20)18(12)28-17/h3-8H,9H2,1-2H3,(H,21,23).
What are the key properties of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate?
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 386.34 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 31669059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).