[(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 5-nitrofuran-2-carboxylate

C20H15ClN2O7 — CID 2411199

IUPAC[(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 5-nitrofuran-2-carboxylate
SMILESCOc1ccc(NC(=O)[C@H](OC(=O)c2ccc([N+](=O)[O-])o2)c2ccccc2)cc1Cl
InChIInChI=1S/C20H15ClN2O7/c1-28-15-8-7-13(11-14(15)21)22-19(24)18(12-5-3-2-4-6-12)30-20(25)16-9-10-17(29-16)23(26)27/h2-11,18H,1H3,(H,22,24)/t18-/m1/s1
InChIKeyAUMDXFYDFZZDDG-GOSISDBHSA-N
MW430.80 g/mol
LogP4.39
Rot. Bonds7

About [(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 5-nitrofuran-2-carboxylate

[(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 5-nitrofuran-2-carboxylate (PubChem CID 2411199) has the molecular formula C20H15ClN2O7 and a molecular weight of 430.80 g/mol. Its IUPAC name is [(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name[(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 5-nitrofuran-2-carboxylate
PubChem CID2411199
Molecular FormulaC20H15ClN2O7
Molecular Weight430.80 g/mol
Exact Mass430.06
IUPAC Name[(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 5-nitrofuran-2-carboxylate
SMILESCOc1ccc(NC(=O)[C@H](OC(=O)c2ccc([N+](=O)[O-])o2)c2ccccc2)cc1Cl
InChIInChI=1S/C20H15ClN2O7/c1-28-15-8-7-13(11-14(15)21)22-19(24)18(12-5-3-2-4-6-12)30-20(25)16-9-10-17(29-16)23(26)27/h2-11,18H,1H3,(H,22,24)/t18-/m1/s1
InChIKeyAUMDXFYDFZZDDG-GOSISDBHSA-N
XLogP4.39
TPSA120.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.80
LogP ≤ 54.39
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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Launch Full Analysis

Related Compounds

[(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate
CID 2631542
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 55417910
[(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 4-oxochromene-2-carboxylate
CID 2417094
[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 4-carbamoylbenzoate
CID 55359068
[(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-2-carboxylate
CID 7774236
[(1S)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate
CID 2465836
[(1S)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 3-hydroxybenzoate
CID 7789747
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 5-nitrofuran-2-carboxylate
CID 3933054
(2-amino-2-oxo-1-phenylethyl) 5-nitrofuran-2-carboxylate
CID 16961796
[2-(dimethylamino)-2-oxo-1-phenylethyl] 5-nitrofuran-2-carboxylate
CID 18198734
[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] quinoline-2-carboxylate
CID 4783463
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 9454906

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 5-nitrofuran-2-carboxylate?
The IUPAC name of [(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 5-nitrofuran-2-carboxylate (CID 2411199) is [(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 5-nitrofuran-2-carboxylate.
What is the SMILES notation for [(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 5-nitrofuran-2-carboxylate?
The canonical SMILES for [(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 5-nitrofuran-2-carboxylate is COc1ccc(NC(=O)[C@H](OC(=O)c2ccc([N+](=O)[O-])o2)c2ccccc2)cc1Cl.
What is the InChIKey of [(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 5-nitrofuran-2-carboxylate?
The InChIKey is AUMDXFYDFZZDDG-GOSISDBHSA-N. The full InChI is InChI=1S/C20H15ClN2O7/c1-28-15-8-7-13(11-14(15)21)22-19(24)18(12-5-3-2-4-6-12)30-20(25)16-9-10-17(29-16)23(26)27/h2-11,18H,1H3,(H,22,24)/t18-/m1/s1.
What are the key properties of [(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 5-nitrofuran-2-carboxylate?
[(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 5-nitrofuran-2-carboxylate has a molecular weight of 430.80 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 2411199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).