(E)-4-[6-chloro-2-phenyl-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]but-3-en-2-one

C26H18ClF3N2O — CID 175186202

IUPAC(E)-4-[6-chloro-2-phenyl-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]but-3-en-2-one
SMILESCC(=O)/C=C/c1c(-c2ccccc2)nc2ccc(Cl)cc2c1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H18ClF3N2O/c1-16(33)10-12-21-24(17-6-3-2-4-7-17)32-23-13-11-19(27)15-22(23)25(21)31-20-9-5-8-18(14-20)26(28,29)30/h2-15H,1H3,(H,31,32)/b12-10+
InChIKeyMGZHWFBDDIXTGP-ZRDIBKRKSA-N
MW466.89 g/mol
LogP7.92
Rot. Bonds5

About (E)-4-[6-chloro-2-phenyl-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]but-3-en-2-one

(E)-4-[6-chloro-2-phenyl-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]but-3-en-2-one (PubChem CID 175186202) has the molecular formula C26H18ClF3N2O and a molecular weight of 466.89 g/mol. Its IUPAC name is (E)-4-[6-chloro-2-phenyl-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[6-chloro-2-phenyl-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]but-3-en-2-one
PubChem CID175186202
Molecular FormulaC26H18ClF3N2O
Molecular Weight466.89 g/mol
Exact Mass466.11
IUPAC Name(E)-4-[6-chloro-2-phenyl-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]but-3-en-2-one
SMILESCC(=O)/C=C/c1c(-c2ccccc2)nc2ccc(Cl)cc2c1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H18ClF3N2O/c1-16(33)10-12-21-24(17-6-3-2-4-7-17)32-23-13-11-19(27)15-22(23)25(21)31-20-9-5-8-18(14-20)26(28,29)30/h2-15H,1H3,(H,31,32)/b12-10+
InChIKeyMGZHWFBDDIXTGP-ZRDIBKRKSA-N
XLogP7.92
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.89
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-4-[6-chloro-2-phenyl-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]but-3-en-2-one with MolForge

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Related Compounds

(E)-4-[6-quinolin-3-yl-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]but-3-en-2-one
CID 155249713
(E)-4-[6-(4-isocyanophenyl)-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]but-3-en-2-one
CID 164817845
(E)-4-[6-[3-(phenylmethoxyamino)-2-pyridinyl]-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]but-3-en-2-one
CID 175187592
(E)-4-[6-(5-methoxy-3-pyridinyl)-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]but-3-en-2-one
CID 155249748
5-[3-[(E)-3-oxobut-1-enyl]-4-[3-(trifluoromethyl)anilino]quinolin-6-yl]pyridine-3-carbonitrile
CID 155249677
[6-chloro-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]-pyrrolidin-1-ylmethanone
CID 53032710
N-[3-(trifluoromethyl)phenyl]acridin-9-amine
CID 2790705
(Z)-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one
CID 23274083
N-[3-(trifluoromethyl)phenyl]acridin-9-amine;hydrochloride
CID 2790704
(E)-4-(6-chloro-4-phenylcinnolin-3-yl)but-3-en-2-one
CID 154700727
sodium 4-chloro-2-[3-(trifluoromethyl)anilino]benzoate
CID 23680234
1-(6-chloro-2,4-diphenylquinolin-3-yl)-2,2,2-trifluoroethanone
CID 2501340

Frequently Asked Questions

What is the IUPAC name of (E)-4-[6-chloro-2-phenyl-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]but-3-en-2-one?
The IUPAC name of (E)-4-[6-chloro-2-phenyl-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]but-3-en-2-one (CID 175186202) is (E)-4-[6-chloro-2-phenyl-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[6-chloro-2-phenyl-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]but-3-en-2-one?
The canonical SMILES for (E)-4-[6-chloro-2-phenyl-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]but-3-en-2-one is CC(=O)/C=C/c1c(-c2ccccc2)nc2ccc(Cl)cc2c1Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of (E)-4-[6-chloro-2-phenyl-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]but-3-en-2-one?
The InChIKey is MGZHWFBDDIXTGP-ZRDIBKRKSA-N. The full InChI is InChI=1S/C26H18ClF3N2O/c1-16(33)10-12-21-24(17-6-3-2-4-7-17)32-23-13-11-19(27)15-22(23)25(21)31-20-9-5-8-18(14-20)26(28,29)30/h2-15H,1H3,(H,31,32)/b12-10+.
What are the key properties of (E)-4-[6-chloro-2-phenyl-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]but-3-en-2-one?
(E)-4-[6-chloro-2-phenyl-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]but-3-en-2-one has a molecular weight of 466.89 g/mol, XLogP of 7.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[6-chloro-2-phenyl-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]but-3-en-2-one is sourced from PubChem (CID 175186202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).