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

C29H20F3N3O — CID 155249713

IUPAC(E)-4-[6-quinolin-3-yl-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]but-3-en-2-one
SMILESCC(=O)/C=C/c1cnc2ccc(-c3cnc4ccccc4c3)cc2c1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C29H20F3N3O/c1-18(36)9-10-21-16-34-27-12-11-19(22-13-20-5-2-3-8-26(20)33-17-22)14-25(27)28(21)35-24-7-4-6-23(15-24)29(30,31)32/h2-17H,1H3,(H,34,35)/b10-9+
InChIKeyNUCRMPNQHMKSGJ-MDZDMXLPSA-N
MW483.49 g/mol
LogP7.81
Rot. Bonds5

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

(E)-4-[6-quinolin-3-yl-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]but-3-en-2-one (PubChem CID 155249713) has the molecular formula C29H20F3N3O and a molecular weight of 483.49 g/mol. Its IUPAC name is (E)-4-[6-quinolin-3-yl-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[6-quinolin-3-yl-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]but-3-en-2-one
PubChem CID155249713
Molecular FormulaC29H20F3N3O
Molecular Weight483.49 g/mol
Exact Mass483.16
IUPAC Name(E)-4-[6-quinolin-3-yl-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]but-3-en-2-one
SMILESCC(=O)/C=C/c1cnc2ccc(-c3cnc4ccccc4c3)cc2c1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C29H20F3N3O/c1-18(36)9-10-21-16-34-27-12-11-19(22-13-20-5-2-3-8-26(20)33-17-22)14-25(27)28(21)35-24-7-4-6-23(15-24)29(30,31)32/h2-17H,1H3,(H,34,35)/b10-9+
InChIKeyNUCRMPNQHMKSGJ-MDZDMXLPSA-N
XLogP7.81
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.49
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

(E)-4-[6-(4-isocyanophenyl)-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]but-3-en-2-one
CID 164817845
(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
(E)-4-[6-[3-(phenylmethoxyamino)-2-pyridinyl]-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]but-3-en-2-one
CID 175187592
(E)-4-[6-chloro-2-phenyl-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]but-3-en-2-one
CID 175186202
N-[3-(trifluoromethyl)phenyl]acridin-9-amine
CID 2790705
(Z)-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one
CID 23274083
3-(4-quinolin-3-ylphenyl)-7-[4-(trifluoromethyl)phenyl]quinoline
CID 169293562
N-[3-(trifluoromethyl)phenyl]acridin-9-amine;hydrochloride
CID 2790704
3-[4-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]phenyl]quinoline
CID 171056228
6-bromo-4-N-[3-(trifluoromethyl)phenyl]quinoline-3,4-diamine
CID 118077835
[6-chloro-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]-pyrrolidin-1-ylmethanone
CID 53032710

Frequently Asked Questions

What is the IUPAC name of (E)-4-[6-quinolin-3-yl-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]but-3-en-2-one?
The IUPAC name of (E)-4-[6-quinolin-3-yl-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]but-3-en-2-one (CID 155249713) is (E)-4-[6-quinolin-3-yl-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[6-quinolin-3-yl-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]but-3-en-2-one?
The canonical SMILES for (E)-4-[6-quinolin-3-yl-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]but-3-en-2-one is CC(=O)/C=C/c1cnc2ccc(-c3cnc4ccccc4c3)cc2c1Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of (E)-4-[6-quinolin-3-yl-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]but-3-en-2-one?
The InChIKey is NUCRMPNQHMKSGJ-MDZDMXLPSA-N. The full InChI is InChI=1S/C29H20F3N3O/c1-18(36)9-10-21-16-34-27-12-11-19(22-13-20-5-2-3-8-26(20)33-17-22)14-25(27)28(21)35-24-7-4-6-23(15-24)29(30,31)32/h2-17H,1H3,(H,34,35)/b10-9+.
What are the key properties of (E)-4-[6-quinolin-3-yl-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]but-3-en-2-one?
(E)-4-[6-quinolin-3-yl-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]but-3-en-2-one has a molecular weight of 483.49 g/mol, XLogP of 7.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[6-quinolin-3-yl-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]but-3-en-2-one is sourced from PubChem (CID 155249713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).