[2-oxo-2-(2-phenoxyethylamino)ethyl] 5-(4-nitrophenyl)furan-2-carboxylate

C21H18N2O7 — CID 8569281

IUPAC[2-oxo-2-(2-phenoxyethylamino)ethyl] 5-(4-nitrophenyl)furan-2-carboxylate
SMILESO=C(COC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)NCCOc1ccccc1
InChIInChI=1S/C21H18N2O7/c24-20(22-12-13-28-17-4-2-1-3-5-17)14-29-21(25)19-11-10-18(30-19)15-6-8-16(9-7-15)23(26)27/h1-11H,12-14H2,(H,22,24)
InChIKeySFJKSLXHFIBJSZ-UHFFFAOYSA-N
MW410.38 g/mol
LogP3.21
Rot. Bonds9

About [2-oxo-2-(2-phenoxyethylamino)ethyl] 5-(4-nitrophenyl)furan-2-carboxylate

[2-oxo-2-(2-phenoxyethylamino)ethyl] 5-(4-nitrophenyl)furan-2-carboxylate (PubChem CID 8569281) has the molecular formula C21H18N2O7 and a molecular weight of 410.38 g/mol. Its IUPAC name is [2-oxo-2-(2-phenoxyethylamino)ethyl] 5-(4-nitrophenyl)furan-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenoxyethylamino)ethyl] 5-(4-nitrophenyl)furan-2-carboxylate
PubChem CID8569281
Molecular FormulaC21H18N2O7
Molecular Weight410.38 g/mol
Exact Mass410.11
IUPAC Name[2-oxo-2-(2-phenoxyethylamino)ethyl] 5-(4-nitrophenyl)furan-2-carboxylate
SMILESO=C(COC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)NCCOc1ccccc1
InChIInChI=1S/C21H18N2O7/c24-20(22-12-13-28-17-4-2-1-3-5-17)14-29-21(25)19-11-10-18(30-19)15-6-8-16(9-7-15)23(26)27/h1-11H,12-14H2,(H,22,24)
InChIKeySFJKSLXHFIBJSZ-UHFFFAOYSA-N
XLogP3.21
TPSA120.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(methylamino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7691528
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 40930170
[2-(4-methoxyanilino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7691610
[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 18085097
N-[2-(4-nitrophenyl)ethyl]-2-phenoxyacetamide
CID 19166772
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7355805
[2-(2-methoxyethylamino)-2-oxoethyl] 5-(phenoxymethyl)furan-2-carboxylate
CID 7892996
[2-(3,5-dimethylanilino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7691612
[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 4856783
N-[2-(4-nitrophenyl)ethyl]-4-phenoxybutanamide
CID 110294448
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 2501665
[2-(2-methoxyphenyl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7691509

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenoxyethylamino)ethyl] 5-(4-nitrophenyl)furan-2-carboxylate?
The IUPAC name of [2-oxo-2-(2-phenoxyethylamino)ethyl] 5-(4-nitrophenyl)furan-2-carboxylate (CID 8569281) is [2-oxo-2-(2-phenoxyethylamino)ethyl] 5-(4-nitrophenyl)furan-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(2-phenoxyethylamino)ethyl] 5-(4-nitrophenyl)furan-2-carboxylate?
The canonical SMILES for [2-oxo-2-(2-phenoxyethylamino)ethyl] 5-(4-nitrophenyl)furan-2-carboxylate is O=C(COC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)NCCOc1ccccc1.
What is the InChIKey of [2-oxo-2-(2-phenoxyethylamino)ethyl] 5-(4-nitrophenyl)furan-2-carboxylate?
The InChIKey is SFJKSLXHFIBJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O7/c24-20(22-12-13-28-17-4-2-1-3-5-17)14-29-21(25)19-11-10-18(30-19)15-6-8-16(9-7-15)23(26)27/h1-11H,12-14H2,(H,22,24).
What are the key properties of [2-oxo-2-(2-phenoxyethylamino)ethyl] 5-(4-nitrophenyl)furan-2-carboxylate?
[2-oxo-2-(2-phenoxyethylamino)ethyl] 5-(4-nitrophenyl)furan-2-carboxylate has a molecular weight of 410.38 g/mol, XLogP of 3.21, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenoxyethylamino)ethyl] 5-(4-nitrophenyl)furan-2-carboxylate is sourced from PubChem (CID 8569281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).