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

C27H18F3N3O — CID 164817845

IUPAC(E)-4-[6-(4-isocyanophenyl)-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]but-3-en-2-one
SMILES[C-]#[N+]c1ccc(-c2ccc3ncc(/C=C/C(C)=O)c(Nc4cccc(C(F)(F)F)c4)c3c2)cc1
InChIInChI=1S/C27H18F3N3O/c1-17(34)6-7-20-16-32-25-13-10-19(18-8-11-22(31-2)12-9-18)14-24(25)26(20)33-23-5-3-4-21(15-23)27(28,29)30/h3-16H,1H3,(H,32,33)/b7-6+
InChIKeyFZGQQNUZNSYHMK-VOTSOKGWSA-N
MW457.46 g/mol
LogP7.82
Rot. Bonds5

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

(E)-4-[6-(4-isocyanophenyl)-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]but-3-en-2-one (PubChem CID 164817845) has the molecular formula C27H18F3N3O and a molecular weight of 457.46 g/mol. Its IUPAC name is (E)-4-[6-(4-isocyanophenyl)-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[6-(4-isocyanophenyl)-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]but-3-en-2-one
PubChem CID164817845
Molecular FormulaC27H18F3N3O
Molecular Weight457.46 g/mol
Exact Mass457.14
IUPAC Name(E)-4-[6-(4-isocyanophenyl)-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]but-3-en-2-one
SMILES[C-]#[N+]c1ccc(-c2ccc3ncc(/C=C/C(C)=O)c(Nc4cccc(C(F)(F)F)c4)c3c2)cc1
InChIInChI=1S/C27H18F3N3O/c1-17(34)6-7-20-16-32-25-13-10-19(18-8-11-22(31-2)12-9-18)14-24(25)26(20)33-23-5-3-4-21(15-23)27(28,29)30/h3-16H,1H3,(H,32,33)/b7-6+
InChIKeyFZGQQNUZNSYHMK-VOTSOKGWSA-N
XLogP7.82
TPSA46.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.46
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Launch Full Analysis

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-(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
(Z)-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one
CID 23274083
[6-chloro-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]-pyrrolidin-1-ylmethanone
CID 53032710
6-bromo-4-N-[3-(trifluoromethyl)phenyl]quinoline-3,4-diamine
CID 118077835
N-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]acetamide
CID 113034847
6-bromo-3-nitro-N-[3-(trifluoromethyl)phenyl]quinolin-4-amine
CID 118077827
(Z)-4-[2,4-bis(trifluoromethyl)phenyl]but-3-en-2-one
CID 177494355
6-methoxy-4-[3-(trifluoromethyl)anilino]quinoline-3-carbonitrile;hydrochloride
CID 146055732

Frequently Asked Questions

What is the IUPAC name of (E)-4-[6-(4-isocyanophenyl)-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]but-3-en-2-one?
The IUPAC name of (E)-4-[6-(4-isocyanophenyl)-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]but-3-en-2-one (CID 164817845) is (E)-4-[6-(4-isocyanophenyl)-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[6-(4-isocyanophenyl)-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]but-3-en-2-one?
The canonical SMILES for (E)-4-[6-(4-isocyanophenyl)-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]but-3-en-2-one is [C-]#[N+]c1ccc(-c2ccc3ncc(/C=C/C(C)=O)c(Nc4cccc(C(F)(F)F)c4)c3c2)cc1.
What is the InChIKey of (E)-4-[6-(4-isocyanophenyl)-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]but-3-en-2-one?
The InChIKey is FZGQQNUZNSYHMK-VOTSOKGWSA-N. The full InChI is InChI=1S/C27H18F3N3O/c1-17(34)6-7-20-16-32-25-13-10-19(18-8-11-22(31-2)12-9-18)14-24(25)26(20)33-23-5-3-4-21(15-23)27(28,29)30/h3-16H,1H3,(H,32,33)/b7-6+.
What are the key properties of (E)-4-[6-(4-isocyanophenyl)-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]but-3-en-2-one?
(E)-4-[6-(4-isocyanophenyl)-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]but-3-en-2-one has a molecular weight of 457.46 g/mol, XLogP of 7.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[6-(4-isocyanophenyl)-4-[3-(trifluoromethyl)anilino]quinolin-3-yl]but-3-en-2-one is sourced from PubChem (CID 164817845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).