ethane;(E)-3-[7-[3-(trifluoromethyl)phenoxy]quinolin-5-yl]prop-2-enamide

C23H25F3N2O2 — CID 155732683

IUPACethane;(E)-3-[7-[3-(trifluoromethyl)phenoxy]quinolin-5-yl]prop-2-enamide
SMILESCC.CC.NC(=O)/C=C/c1cc(Oc2cccc(C(F)(F)F)c2)cc2ncccc12
InChIInChI=1S/C19H13F3N2O2.2C2H6/c20-19(21,22)13-3-1-4-14(10-13)26-15-9-12(6-7-18(23)25)16-5-2-8-24-17(16)11-15;2*1-2/h1-11H,(H2,23,25);2*1-2H3/b7-6+;;
InChIKeyOJARMSOFGGXQRL-KMXZHCNGSA-N
MW418.46 g/mol
LogP6.60
Rot. Bonds4

About ethane;(E)-3-[7-[3-(trifluoromethyl)phenoxy]quinolin-5-yl]prop-2-enamide

ethane;(E)-3-[7-[3-(trifluoromethyl)phenoxy]quinolin-5-yl]prop-2-enamide (PubChem CID 155732683) has the molecular formula C23H25F3N2O2 and a molecular weight of 418.46 g/mol. Its IUPAC name is ethane;(E)-3-[7-[3-(trifluoromethyl)phenoxy]quinolin-5-yl]prop-2-enamide.

Molecular Properties

Compound Nameethane;(E)-3-[7-[3-(trifluoromethyl)phenoxy]quinolin-5-yl]prop-2-enamide
PubChem CID155732683
Molecular FormulaC23H25F3N2O2
Molecular Weight418.46 g/mol
Exact Mass418.19
IUPAC Nameethane;(E)-3-[7-[3-(trifluoromethyl)phenoxy]quinolin-5-yl]prop-2-enamide
SMILESCC.CC.NC(=O)/C=C/c1cc(Oc2cccc(C(F)(F)F)c2)cc2ncccc12
InChIInChI=1S/C19H13F3N2O2.2C2H6/c20-19(21,22)13-3-1-4-14(10-13)26-15-9-12(6-7-18(23)25)16-5-2-8-24-17(16)11-15;2*1-2/h1-11H,(H2,23,25);2*1-2H3/b7-6+;;
InChIKeyOJARMSOFGGXQRL-KMXZHCNGSA-N
XLogP6.60
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.46
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

7-ethenyl-5-[3-(trifluoromethyl)phenoxy]quinoline
CID 155344351
1-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]ethanone
CID 170916930
N'-[3-[3-(trifluoromethyl)phenoxy]benzoyl]pyridine-2-carbohydrazide
CID 27662248
ethyl 3-[3-(trifluoromethyl)phenoxy]benzoate
CID 133056470
3-[2-amino-4-(trifluoromethyl)phenyl]prop-2-enamide
CID 169482321
methyl 3-[3-(trifluoromethyl)phenoxy]quinoline-4-carboxylate
CID 162357650
ethyl 4-[3-(trifluoromethyl)phenoxy]benzoate
CID 4268945
3-amino-N-[[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]methyl]butanamide
CID 56738760
3-[2-chloro-4-(trifluoromethyl)phenyl]prop-2-enamide
CID 169482778
3-[4-(trifluoromethyl)-2-pyridinyl]prop-2-enamide
CID 169482100
3-[3-(trifluoromethyl)phenoxy]benzohydrazide
CID 69484751
3-amino-2-methyl-N-[[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]methyl]propanamide
CID 56752710

Frequently Asked Questions

What is the IUPAC name of ethane;(E)-3-[7-[3-(trifluoromethyl)phenoxy]quinolin-5-yl]prop-2-enamide?
The IUPAC name of ethane;(E)-3-[7-[3-(trifluoromethyl)phenoxy]quinolin-5-yl]prop-2-enamide (CID 155732683) is ethane;(E)-3-[7-[3-(trifluoromethyl)phenoxy]quinolin-5-yl]prop-2-enamide.
What is the SMILES notation for ethane;(E)-3-[7-[3-(trifluoromethyl)phenoxy]quinolin-5-yl]prop-2-enamide?
The canonical SMILES for ethane;(E)-3-[7-[3-(trifluoromethyl)phenoxy]quinolin-5-yl]prop-2-enamide is CC.CC.NC(=O)/C=C/c1cc(Oc2cccc(C(F)(F)F)c2)cc2ncccc12.
What is the InChIKey of ethane;(E)-3-[7-[3-(trifluoromethyl)phenoxy]quinolin-5-yl]prop-2-enamide?
The InChIKey is OJARMSOFGGXQRL-KMXZHCNGSA-N. The full InChI is InChI=1S/C19H13F3N2O2.2C2H6/c20-19(21,22)13-3-1-4-14(10-13)26-15-9-12(6-7-18(23)25)16-5-2-8-24-17(16)11-15;2*1-2/h1-11H,(H2,23,25);2*1-2H3/b7-6+;;.
What are the key properties of ethane;(E)-3-[7-[3-(trifluoromethyl)phenoxy]quinolin-5-yl]prop-2-enamide?
ethane;(E)-3-[7-[3-(trifluoromethyl)phenoxy]quinolin-5-yl]prop-2-enamide has a molecular weight of 418.46 g/mol, XLogP of 6.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-3-[7-[3-(trifluoromethyl)phenoxy]quinolin-5-yl]prop-2-enamide is sourced from PubChem (CID 155732683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).