[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate

C22H20N2O6 — CID 18085097

IUPAC[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
SMILESCc1ccccc1C(C)NC(=O)COC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C22H20N2O6/c1-14-5-3-4-6-18(14)15(2)23-21(25)13-29-22(26)20-12-11-19(30-20)16-7-9-17(10-8-16)24(27)28/h3-12,15H,13H2,1-2H3,(H,23,25)
InChIKeyWWVSBFOYUHMWHQ-UHFFFAOYSA-N
MW408.41 g/mol
LogP4.20
Rot. Bonds7

About [2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate

[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate (PubChem CID 18085097) has the molecular formula C22H20N2O6 and a molecular weight of 408.41 g/mol. Its IUPAC name is [2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate.

Molecular Properties

Compound Name[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
PubChem CID18085097
Molecular FormulaC22H20N2O6
Molecular Weight408.41 g/mol
Exact Mass408.13
IUPAC Name[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
SMILESCc1ccccc1C(C)NC(=O)COC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C22H20N2O6/c1-14-5-3-4-6-18(14)15(2)23-21(25)13-29-22(26)20-12-11-19(30-20)16-7-9-17(10-8-16)24(27)28/h3-12,15H,13H2,1-2H3,(H,23,25)
InChIKeyWWVSBFOYUHMWHQ-UHFFFAOYSA-N
XLogP4.20
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 54.20
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-methylpropylcarbamoylamino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7355805
[2-(methylamino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7691528
[2-(3,5-dimethylanilino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7691612
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7355720
[2-(4-methoxyanilino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7691610
[2-oxo-2-(2-phenoxyethylamino)ethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 8569281
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 40930170
[2-(2-methoxyphenyl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7691509
[2-(2,4-dimethylphenyl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7355801
[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 4856783
propan-2-yl 5-(4-nitrophenyl)furan-2-carboxylate
CID 43018407
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 5-nitrofuran-2-carboxylate
CID 2510937

Frequently Asked Questions

What is the IUPAC name of [2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate?
The IUPAC name of [2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate (CID 18085097) is [2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate.
What is the SMILES notation for [2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate?
The canonical SMILES for [2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate is Cc1ccccc1C(C)NC(=O)COC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of [2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate?
The InChIKey is WWVSBFOYUHMWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O6/c1-14-5-3-4-6-18(14)15(2)23-21(25)13-29-22(26)20-12-11-19(30-20)16-7-9-17(10-8-16)24(27)28/h3-12,15H,13H2,1-2H3,(H,23,25).
What are the key properties of [2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate?
[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate has a molecular weight of 408.41 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate is sourced from PubChem (CID 18085097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).