(E)-3-[5-fluoro-2-methyl-3-(4-nitrophenyl)phenyl]-2-methyl-N-propylbut-2-enamide

C21H23FN2O3 — CID 126661317

IUPAC(E)-3-[5-fluoro-2-methyl-3-(4-nitrophenyl)phenyl]-2-methyl-N-propylbut-2-enamide
SMILESCCCNC(=O)/C(C)=C(\C)c1cc(F)cc(-c2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C21H23FN2O3/c1-5-10-23-21(25)14(3)13(2)19-11-17(22)12-20(15(19)4)16-6-8-18(9-7-16)24(26)27/h6-9,11-12H,5,10H2,1-4H3,(H,23,25)/b14-13+
InChIKeyBHIIOAMZBSXDCB-BUHFOSPRSA-N
MW370.42 g/mol
LogP5.03
Rot. Bonds6

About (E)-3-[5-fluoro-2-methyl-3-(4-nitrophenyl)phenyl]-2-methyl-N-propylbut-2-enamide

(E)-3-[5-fluoro-2-methyl-3-(4-nitrophenyl)phenyl]-2-methyl-N-propylbut-2-enamide (PubChem CID 126661317) has the molecular formula C21H23FN2O3 and a molecular weight of 370.42 g/mol. Its IUPAC name is (E)-3-[5-fluoro-2-methyl-3-(4-nitrophenyl)phenyl]-2-methyl-N-propylbut-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-fluoro-2-methyl-3-(4-nitrophenyl)phenyl]-2-methyl-N-propylbut-2-enamide
PubChem CID126661317
Molecular FormulaC21H23FN2O3
Molecular Weight370.42 g/mol
Exact Mass370.17
IUPAC Name(E)-3-[5-fluoro-2-methyl-3-(4-nitrophenyl)phenyl]-2-methyl-N-propylbut-2-enamide
SMILESCCCNC(=O)/C(C)=C(\C)c1cc(F)cc(-c2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C21H23FN2O3/c1-5-10-23-21(25)14(3)13(2)19-11-17(22)12-20(15(19)4)16-6-8-18(9-7-16)24(26)27/h6-9,11-12H,5,10H2,1-4H3,(H,23,25)/b14-13+
InChIKeyBHIIOAMZBSXDCB-BUHFOSPRSA-N
XLogP5.03
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.42
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N'-[2-(4-nitrophenyl)ethyl]-N-propyloxamide
CID 23279451
N'-[(Z)-(4-nitrophenyl)methylideneamino]-N-propyloxamide
CID 5363154
ethanol;1-methyl-4-nitrobenzene
CID 91088173
2-fluoro-N-methyl-5-nitro-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 61041053
1-(2-methyl-5-nitrophenyl)-3-propylthiourea
CID 8620233
ethanol;1,2,3,4,5,6-hexakis(4-nitrophenyl)benzene
CID 139036987
2-(4-nitrophenyl)-N-[2-oxo-2-(propylamino)ethyl]acetamide
CID 9163121
(E)-3-(4-nitrophenyl)-N-propylprop-2-enamide
CID 6259038
2-(2-methyl-5-nitroanilino)-N-propylacetamide
CID 32894813
3-(2-methyl-5-nitroanilino)-N-propylpropanamide
CID 55091259
2-methyl-6-nitro-N-propylquinoline-4-carboxamide
CID 110489389
N-methyl-4-nitro-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 7780191

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-fluoro-2-methyl-3-(4-nitrophenyl)phenyl]-2-methyl-N-propylbut-2-enamide?
The IUPAC name of (E)-3-[5-fluoro-2-methyl-3-(4-nitrophenyl)phenyl]-2-methyl-N-propylbut-2-enamide (CID 126661317) is (E)-3-[5-fluoro-2-methyl-3-(4-nitrophenyl)phenyl]-2-methyl-N-propylbut-2-enamide.
What is the SMILES notation for (E)-3-[5-fluoro-2-methyl-3-(4-nitrophenyl)phenyl]-2-methyl-N-propylbut-2-enamide?
The canonical SMILES for (E)-3-[5-fluoro-2-methyl-3-(4-nitrophenyl)phenyl]-2-methyl-N-propylbut-2-enamide is CCCNC(=O)/C(C)=C(\C)c1cc(F)cc(-c2ccc([N+](=O)[O-])cc2)c1C.
What is the InChIKey of (E)-3-[5-fluoro-2-methyl-3-(4-nitrophenyl)phenyl]-2-methyl-N-propylbut-2-enamide?
The InChIKey is BHIIOAMZBSXDCB-BUHFOSPRSA-N. The full InChI is InChI=1S/C21H23FN2O3/c1-5-10-23-21(25)14(3)13(2)19-11-17(22)12-20(15(19)4)16-6-8-18(9-7-16)24(26)27/h6-9,11-12H,5,10H2,1-4H3,(H,23,25)/b14-13+.
What are the key properties of (E)-3-[5-fluoro-2-methyl-3-(4-nitrophenyl)phenyl]-2-methyl-N-propylbut-2-enamide?
(E)-3-[5-fluoro-2-methyl-3-(4-nitrophenyl)phenyl]-2-methyl-N-propylbut-2-enamide has a molecular weight of 370.42 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-fluoro-2-methyl-3-(4-nitrophenyl)phenyl]-2-methyl-N-propylbut-2-enamide is sourced from PubChem (CID 126661317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).