(E)-N-tert-butyl-3-[4-[(4-nitrophenyl)methyl]-3-oxoquinoxalin-2-yl]prop-2-enamide

C22H22N4O4 — CID 90675998

IUPAC(E)-N-tert-butyl-3-[4-[(4-nitrophenyl)methyl]-3-oxoquinoxalin-2-yl]prop-2-enamide
SMILESCC(C)(C)NC(=O)/C=C/c1nc2ccccc2n(Cc2ccc([N+](=O)[O-])cc2)c1=O
InChIInChI=1S/C22H22N4O4/c1-22(2,3)24-20(27)13-12-18-21(28)25(19-7-5-4-6-17(19)23-18)14-15-8-10-16(11-9-15)26(29)30/h4-13H,14H2,1-3H3,(H,24,27)/b13-12+
InChIKeyFFZUWOMMRDOHPZ-OUKQBFOZSA-N
MW406.44 g/mol
LogP3.28
Rot. Bonds5

About (E)-N-tert-butyl-3-[4-[(4-nitrophenyl)methyl]-3-oxoquinoxalin-2-yl]prop-2-enamide

(E)-N-tert-butyl-3-[4-[(4-nitrophenyl)methyl]-3-oxoquinoxalin-2-yl]prop-2-enamide (PubChem CID 90675998) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is (E)-N-tert-butyl-3-[4-[(4-nitrophenyl)methyl]-3-oxoquinoxalin-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-tert-butyl-3-[4-[(4-nitrophenyl)methyl]-3-oxoquinoxalin-2-yl]prop-2-enamide
PubChem CID90675998
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name(E)-N-tert-butyl-3-[4-[(4-nitrophenyl)methyl]-3-oxoquinoxalin-2-yl]prop-2-enamide
SMILESCC(C)(C)NC(=O)/C=C/c1nc2ccccc2n(Cc2ccc([N+](=O)[O-])cc2)c1=O
InChIInChI=1S/C22H22N4O4/c1-22(2,3)24-20(27)13-12-18-21(28)25(19-7-5-4-6-17(19)23-18)14-15-8-10-16(11-9-15)26(29)30/h4-13H,14H2,1-3H3,(H,24,27)/b13-12+
InChIKeyFFZUWOMMRDOHPZ-OUKQBFOZSA-N
XLogP3.28
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

(1R)-1-[1-[(4-nitrophenyl)methyl]benzimidazol-2-yl]ethanol
CID 673173
1-benzyl-2-hydroxy-3-[(4-nitrophenyl)methyl]pyrimido[1,2-a]benzimidazol-4-one
CID 4906893
(Z)-N-[[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide
CID 16970787
3-[(E)-2-(2-nitrophenyl)ethenyl]-1-pentylquinoxalin-2-one
CID 102261988
4-[1-[(4-nitrophenyl)methyl]benzimidazol-2-yl]-1,3-thiazole
CID 155545721
2-(2-methylbenzimidazol-1-yl)-N-(4-nitrophenyl)acetamide
CID 7755868
2-[2-(4-nitrophenyl)benzimidazol-1-yl]ethanol
CID 82149303
N-[2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-5-methylpyrazol-3-yl]-4-nitrobenzamide
CID 23861808
2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-(4-nitrophenyl)acetamide
CID 55305652
3-methyl-1-[(4-methylphenyl)methyl]quinoxalin-2-one
CID 13170889
1-[(4-formylphenyl)methyl]-N-[2-(4-nitrophenyl)ethyl]-2-oxoquinoline-3-carboxamide
CID 118001816
2-[2-(4-nitrophenyl)benzimidazol-1-yl]acetic acid
CID 82144952

Frequently Asked Questions

What is the IUPAC name of (E)-N-tert-butyl-3-[4-[(4-nitrophenyl)methyl]-3-oxoquinoxalin-2-yl]prop-2-enamide?
The IUPAC name of (E)-N-tert-butyl-3-[4-[(4-nitrophenyl)methyl]-3-oxoquinoxalin-2-yl]prop-2-enamide (CID 90675998) is (E)-N-tert-butyl-3-[4-[(4-nitrophenyl)methyl]-3-oxoquinoxalin-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-tert-butyl-3-[4-[(4-nitrophenyl)methyl]-3-oxoquinoxalin-2-yl]prop-2-enamide?
The canonical SMILES for (E)-N-tert-butyl-3-[4-[(4-nitrophenyl)methyl]-3-oxoquinoxalin-2-yl]prop-2-enamide is CC(C)(C)NC(=O)/C=C/c1nc2ccccc2n(Cc2ccc([N+](=O)[O-])cc2)c1=O.
What is the InChIKey of (E)-N-tert-butyl-3-[4-[(4-nitrophenyl)methyl]-3-oxoquinoxalin-2-yl]prop-2-enamide?
The InChIKey is FFZUWOMMRDOHPZ-OUKQBFOZSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-22(2,3)24-20(27)13-12-18-21(28)25(19-7-5-4-6-17(19)23-18)14-15-8-10-16(11-9-15)26(29)30/h4-13H,14H2,1-3H3,(H,24,27)/b13-12+.
What are the key properties of (E)-N-tert-butyl-3-[4-[(4-nitrophenyl)methyl]-3-oxoquinoxalin-2-yl]prop-2-enamide?
(E)-N-tert-butyl-3-[4-[(4-nitrophenyl)methyl]-3-oxoquinoxalin-2-yl]prop-2-enamide has a molecular weight of 406.44 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-tert-butyl-3-[4-[(4-nitrophenyl)methyl]-3-oxoquinoxalin-2-yl]prop-2-enamide is sourced from PubChem (CID 90675998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).