(E)-3-(4,5-dimethoxy-2-nitrophenyl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one

C24H18F3N5O5 — CID 11504470

IUPAC(E)-3-(4,5-dimethoxy-2-nitrophenyl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2nnn(-c3ccnc4c(C(F)(F)F)cccc34)c2C)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C24H18F3N5O5/c1-13-22(19(33)8-7-14-11-20(36-2)21(37-3)12-18(14)32(34)35)29-30-31(13)17-9-10-28-23-15(17)5-4-6-16(23)24(25,26)27/h4-12H,1-3H3/b8-7+
InChIKeyWHOSLFDAAPGPGL-BQYQJAHWSA-N
MW513.43 g/mol
LogP4.96
Rot. Bonds7

About (E)-3-(4,5-dimethoxy-2-nitrophenyl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one

(E)-3-(4,5-dimethoxy-2-nitrophenyl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one (PubChem CID 11504470) has the molecular formula C24H18F3N5O5 and a molecular weight of 513.43 g/mol. Its IUPAC name is (E)-3-(4,5-dimethoxy-2-nitrophenyl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4,5-dimethoxy-2-nitrophenyl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one
PubChem CID11504470
Molecular FormulaC24H18F3N5O5
Molecular Weight513.43 g/mol
Exact Mass513.13
IUPAC Name(E)-3-(4,5-dimethoxy-2-nitrophenyl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2nnn(-c3ccnc4c(C(F)(F)F)cccc34)c2C)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C24H18F3N5O5/c1-13-22(19(33)8-7-14-11-20(36-2)21(37-3)12-18(14)32(34)35)29-30-31(13)17-9-10-28-23-15(17)5-4-6-16(23)24(25,26)27/h4-12H,1-3H3/b8-7+
InChIKeyWHOSLFDAAPGPGL-BQYQJAHWSA-N
XLogP4.96
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.43
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

(E)-3-(4-methoxyphenyl)-1-[5-methyl-1-[8-(trifluoromethyl)-4-quinolyl]triazol-4-yl]prop-2-en-1-one
CID 11590239
N-[(E)-(4,5-dimethoxy-2-nitro-phenyl)methyleneamino]-5-methyl-1-[8-(trifluoromethyl)-4-quinolyl]triazole-4-carboxamide
CID 11692245
1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-N-[(E)-(3,4-dimethoxy-2-nitrophenyl)methylideneamino]-5-methyltriazole-4-carboxamide
CID 162668277
1-(2,8-bistrifluoromethylquinolin-4-yl)-N'-(2-nitro-3,4-dimethoxybenzylidene)-5-methyl-1h-1,2,3-tri-azole-4-carbohydrazide
CID 129824765
3-[[6-(6,7-Dimethoxyquinolin-3-yl)-3-pyridinyl]methyl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazole
CID 156427846
1-[4-(6,7-Dimethoxyquinolin-3-yl)phenyl]-3-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-5-yl]propan-2-one
CID 157292824
1-[6-(6,7-Dimethoxyquinolin-3-yl)-3-pyridinyl]-3-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]propan-2-one
CID 157898301
N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]-2-methyl-4-nitropyrazole-3-carboxamide
CID 997361
5-(4-Nitrophenyl)-1-[6-(trifluoromethoxy)quinolin-4-yl]triazole-4-carboxylic acid
CID 11744212
Ethyl 5-(4-nitrophenyl)-1-[6-(trifluoromethoxy)quinolin-4-yl]triazole-4-carboxylate
CID 11754595
(E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]prop-2-en-1-one
CID 60591797
4-[3-[2-Fluoro-4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-6,7-dimethoxy-3-nitroquinoline
CID 166365776

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4,5-dimethoxy-2-nitrophenyl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4,5-dimethoxy-2-nitrophenyl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one (CID 11504470) is (E)-3-(4,5-dimethoxy-2-nitrophenyl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4,5-dimethoxy-2-nitrophenyl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4,5-dimethoxy-2-nitrophenyl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one is COc1cc(/C=C/C(=O)c2nnn(-c3ccnc4c(C(F)(F)F)cccc34)c2C)c([N+](=O)[O-])cc1OC.
What is the InChIKey of (E)-3-(4,5-dimethoxy-2-nitrophenyl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one?
The InChIKey is WHOSLFDAAPGPGL-BQYQJAHWSA-N. The full InChI is InChI=1S/C24H18F3N5O5/c1-13-22(19(33)8-7-14-11-20(36-2)21(37-3)12-18(14)32(34)35)29-30-31(13)17-9-10-28-23-15(17)5-4-6-16(23)24(25,26)27/h4-12H,1-3H3/b8-7+.
What are the key properties of (E)-3-(4,5-dimethoxy-2-nitrophenyl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one?
(E)-3-(4,5-dimethoxy-2-nitrophenyl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one has a molecular weight of 513.43 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4,5-dimethoxy-2-nitrophenyl)-1-[5-methyl-1-[8-(trifluoromethyl)quinolin-4-yl]triazol-4-yl]prop-2-en-1-one is sourced from PubChem (CID 11504470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).