5-[(Z)-2-(3,5-dimethoxyphenyl)-1-fluoroethenyl]-N-(2-methyl-6-nitrophenyl)-1,2-dihydropyridin-2-amine;ethane

C24H28FN3O4 — CID 142350935

IUPAC5-[(Z)-2-(3,5-dimethoxyphenyl)-1-fluoroethenyl]-N-(2-methyl-6-nitrophenyl)-1,2-dihydropyridin-2-amine;ethane
SMILESCC.COc1cc(/C=C(\F)C2=CNC(Nc3c(C)cccc3[N+](=O)[O-])C=C2)cc(OC)c1
InChIInChI=1S/C22H22FN3O4.C2H6/c1-14-5-4-6-20(26(27)28)22(14)25-21-8-7-16(13-24-21)19(23)11-15-9-17(29-2)12-18(10-15)30-3;1-2/h4-13,21,24-25H,1-3H3;1-2H3/b19-11-;
InChIKeyJIQLBUWBWOSCBH-XHFAFUTOSA-N
MW441.50 g/mol
LogP5.74
Rot. Bonds7

About 5-[(Z)-2-(3,5-dimethoxyphenyl)-1-fluoroethenyl]-N-(2-methyl-6-nitrophenyl)-1,2-dihydropyridin-2-amine;ethane

5-[(Z)-2-(3,5-dimethoxyphenyl)-1-fluoroethenyl]-N-(2-methyl-6-nitrophenyl)-1,2-dihydropyridin-2-amine;ethane (PubChem CID 142350935) has the molecular formula C24H28FN3O4 and a molecular weight of 441.50 g/mol. Its IUPAC name is 5-[(Z)-2-(3,5-dimethoxyphenyl)-1-fluoroethenyl]-N-(2-methyl-6-nitrophenyl)-1,2-dihydropyridin-2-amine;ethane.

Molecular Properties

Compound Name5-[(Z)-2-(3,5-dimethoxyphenyl)-1-fluoroethenyl]-N-(2-methyl-6-nitrophenyl)-1,2-dihydropyridin-2-amine;ethane
PubChem CID142350935
Molecular FormulaC24H28FN3O4
Molecular Weight441.50 g/mol
Exact Mass441.21
IUPAC Name5-[(Z)-2-(3,5-dimethoxyphenyl)-1-fluoroethenyl]-N-(2-methyl-6-nitrophenyl)-1,2-dihydropyridin-2-amine;ethane
SMILESCC.COc1cc(/C=C(\F)C2=CNC(Nc3c(C)cccc3[N+](=O)[O-])C=C2)cc(OC)c1
InChIInChI=1S/C22H22FN3O4.C2H6/c1-14-5-4-6-20(26(27)28)22(14)25-21-8-7-16(13-24-21)19(23)11-15-9-17(29-2)12-18(10-15)30-3;1-2/h4-13,21,24-25H,1-3H3;1-2H3/b19-11-;
InChIKeyJIQLBUWBWOSCBH-XHFAFUTOSA-N
XLogP5.74
TPSA85.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.50
LogP ≤ 55.74
H-Bond Donors ≤ 52
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

(3,5-dimethoxyphenyl)-[6-(2-methyl-6-nitroanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 146271564
6-methoxy-N-(2-methyl-6-nitrophenyl)pyrimidine-4-carboxamide
CID 121167331
N-bromo-2-methyl-6-nitroaniline
CID 140553007
3-cyclopropyl-2-(2-methyl-6-nitroanilino)propanoic acid
CID 112735028
3,4,5-trimethoxy-N-(2-methyl-6-nitrophenyl)benzamide
CID 45051049
N-(4-methoxyphenyl)-2-methyl-6-nitrobenzamide
CID 18174615
N-[(3,5-dimethoxyphenyl)methylideneamino]-2-nitroaniline
CID 4567165
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate
CID 7887674
2-(2-methoxyphenyl)-1-[4-(2-methyl-6-nitroanilino)piperidin-1-yl]ethanone
CID 133447440
N-(3,4-dimethylcyclohexyl)-2-methyl-6-nitroaniline
CID 115551488
(2R)-2-(2-methoxy-6-nitroanilino)propanoic acid
CID 129389955
5-[(E)-2-(2,6-difluoro-3,5-dimethoxyphenyl)ethenyl]-N-(2-methyl-6-nitrophenyl)pyrimidin-2-amine
CID 122604662

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-2-(3,5-dimethoxyphenyl)-1-fluoroethenyl]-N-(2-methyl-6-nitrophenyl)-1,2-dihydropyridin-2-amine;ethane?
The IUPAC name of 5-[(Z)-2-(3,5-dimethoxyphenyl)-1-fluoroethenyl]-N-(2-methyl-6-nitrophenyl)-1,2-dihydropyridin-2-amine;ethane (CID 142350935) is 5-[(Z)-2-(3,5-dimethoxyphenyl)-1-fluoroethenyl]-N-(2-methyl-6-nitrophenyl)-1,2-dihydropyridin-2-amine;ethane.
What is the SMILES notation for 5-[(Z)-2-(3,5-dimethoxyphenyl)-1-fluoroethenyl]-N-(2-methyl-6-nitrophenyl)-1,2-dihydropyridin-2-amine;ethane?
The canonical SMILES for 5-[(Z)-2-(3,5-dimethoxyphenyl)-1-fluoroethenyl]-N-(2-methyl-6-nitrophenyl)-1,2-dihydropyridin-2-amine;ethane is CC.COc1cc(/C=C(\F)C2=CNC(Nc3c(C)cccc3[N+](=O)[O-])C=C2)cc(OC)c1.
What is the InChIKey of 5-[(Z)-2-(3,5-dimethoxyphenyl)-1-fluoroethenyl]-N-(2-methyl-6-nitrophenyl)-1,2-dihydropyridin-2-amine;ethane?
The InChIKey is JIQLBUWBWOSCBH-XHFAFUTOSA-N. The full InChI is InChI=1S/C22H22FN3O4.C2H6/c1-14-5-4-6-20(26(27)28)22(14)25-21-8-7-16(13-24-21)19(23)11-15-9-17(29-2)12-18(10-15)30-3;1-2/h4-13,21,24-25H,1-3H3;1-2H3/b19-11-;.
What are the key properties of 5-[(Z)-2-(3,5-dimethoxyphenyl)-1-fluoroethenyl]-N-(2-methyl-6-nitrophenyl)-1,2-dihydropyridin-2-amine;ethane?
5-[(Z)-2-(3,5-dimethoxyphenyl)-1-fluoroethenyl]-N-(2-methyl-6-nitrophenyl)-1,2-dihydropyridin-2-amine;ethane has a molecular weight of 441.50 g/mol, XLogP of 5.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-2-(3,5-dimethoxyphenyl)-1-fluoroethenyl]-N-(2-methyl-6-nitrophenyl)-1,2-dihydropyridin-2-amine;ethane is sourced from PubChem (CID 142350935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).