(E)-3-(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide

C24H23ClFN3O — CID 50867252

IUPAC(E)-3-(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
SMILESCCN1c2cc(Cl)c(/C=C(\C#N)C(=O)Nc3ccc(F)cc3)cc2C(C)=CC1(C)C
InChIInChI=1S/C24H23ClFN3O/c1-5-29-22-12-21(25)16(11-20(22)15(2)13-24(29,3)4)10-17(14-27)23(30)28-19-8-6-18(26)7-9-19/h6-13H,5H2,1-4H3,(H,28,30)/b17-10+
InChIKeyMORYLWHZQPZFEY-LICLKQGHSA-N
MW423.92 g/mol
LogP6.05
Rot. Bonds4

About (E)-3-(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide

(E)-3-(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide (PubChem CID 50867252) has the molecular formula C24H23ClFN3O and a molecular weight of 423.92 g/mol. Its IUPAC name is (E)-3-(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
PubChem CID50867252
Molecular FormulaC24H23ClFN3O
Molecular Weight423.92 g/mol
Exact Mass423.15
IUPAC Name(E)-3-(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
SMILESCCN1c2cc(Cl)c(/C=C(\C#N)C(=O)Nc3ccc(F)cc3)cc2C(C)=CC1(C)C
InChIInChI=1S/C24H23ClFN3O/c1-5-29-22-12-21(25)16(11-20(22)15(2)13-24(29,3)4)10-17(14-27)23(30)28-19-8-6-18(26)7-9-19/h6-13H,5H2,1-4H3,(H,28,30)/b17-10+
InChIKeyMORYLWHZQPZFEY-LICLKQGHSA-N
XLogP6.05
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.92
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 50865149
(E)-3-(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 50867267
(Z)-3-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 99887779
(Z)-2-cyano-3-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)-N-phenylprop-2-enamide
CID 99888309
(E)-N-(4-bromophenyl)-2-cyano-3-(1-ethyl-2,2,4-trimethylquinolin-6-yl)prop-2-enamide
CID 50866063
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)prop-2-enamide
CID 50866557
(Z)-3-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 99887780
(E)-2-cyano-3-(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)-N-phenylprop-2-enamide
CID 50869443
(E)-N-(2-chlorophenyl)-2-cyano-3-(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)prop-2-enamide
CID 50868030
(E)-N-(3-bromophenyl)-2-cyano-3-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)prop-2-enamide
CID 50866533
(E)-2-cyano-3-(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 50869475
(E)-2-cyano-3-(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)-N-(4-methylphenyl)prop-2-enamide
CID 50865276

Frequently Asked Questions

What is the IUPAC name of (E)-3-(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-3-(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide (CID 50867252) is (E)-3-(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide is CCN1c2cc(Cl)c(/C=C(\C#N)C(=O)Nc3ccc(F)cc3)cc2C(C)=CC1(C)C.
What is the InChIKey of (E)-3-(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide?
The InChIKey is MORYLWHZQPZFEY-LICLKQGHSA-N. The full InChI is InChI=1S/C24H23ClFN3O/c1-5-29-22-12-21(25)16(11-20(22)15(2)13-24(29,3)4)10-17(14-27)23(30)28-19-8-6-18(26)7-9-19/h6-13H,5H2,1-4H3,(H,28,30)/b17-10+.
What are the key properties of (E)-3-(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide?
(E)-3-(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide has a molecular weight of 423.92 g/mol, XLogP of 6.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 50867252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).