[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate

C20H16N2O6 — CID 7486666

IUPAC[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate
SMILESCc1ccc(NC(=O)[C@H](OC(=O)c2ccco2)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H16N2O6/c1-13-9-10-15(16(12-13)22(25)26)21-19(23)18(14-6-3-2-4-7-14)28-20(24)17-8-5-11-27-17/h2-12,18H,1H3,(H,21,23)/t18-/m1/s1
InChIKeyVGPLQQFOSDGQEX-GOSISDBHSA-N
MW380.36 g/mol
LogP4.03
Rot. Bonds6

About [(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate

[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate (PubChem CID 7486666) has the molecular formula C20H16N2O6 and a molecular weight of 380.36 g/mol. Its IUPAC name is [(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate.

Molecular Properties

Compound Name[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate
PubChem CID7486666
Molecular FormulaC20H16N2O6
Molecular Weight380.36 g/mol
Exact Mass380.10
IUPAC Name[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate
SMILESCc1ccc(NC(=O)[C@H](OC(=O)c2ccco2)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H16N2O6/c1-13-9-10-15(16(12-13)22(25)26)21-19(23)18(14-6-3-2-4-7-14)28-20(24)17-8-5-11-27-17/h2-12,18H,1H3,(H,21,23)/t18-/m1/s1
InChIKeyVGPLQQFOSDGQEX-GOSISDBHSA-N
XLogP4.03
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 54.03
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 [(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate with MolForge

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Related Compounds

[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate
CID 7486663
[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-ethylbenzoate
CID 7775444
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 3-nitrobenzoate
CID 18229162
[(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 1H-pyrrole-2-carboxylate
CID 8545711
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-(methoxymethyl)benzoate
CID 43024209
[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-chloropyridine-3-carboxylate
CID 41065665
[(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-cyanobenzoate
CID 7716921
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2,3-dimethoxybenzoate
CID 42963206
[(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-methylpentanoate
CID 7847991
[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] cyclopentanecarboxylate
CID 7717469
[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 25352459
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate
CID 42963715

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate?
The IUPAC name of [(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate (CID 7486666) is [(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate.
What is the SMILES notation for [(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate?
The canonical SMILES for [(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate is Cc1ccc(NC(=O)[C@H](OC(=O)c2ccco2)c2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of [(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate?
The InChIKey is VGPLQQFOSDGQEX-GOSISDBHSA-N. The full InChI is InChI=1S/C20H16N2O6/c1-13-9-10-15(16(12-13)22(25)26)21-19(23)18(14-6-3-2-4-7-14)28-20(24)17-8-5-11-27-17/h2-12,18H,1H3,(H,21,23)/t18-/m1/s1.
What are the key properties of [(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate?
[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate has a molecular weight of 380.36 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate is sourced from PubChem (CID 7486666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).