(E)-2-cyano-N-(2,4-dichlorophenyl)-3-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide

C25H26Cl2FN3O — CID 50863635

IUPAC(E)-2-cyano-N-(2,4-dichlorophenyl)-3-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide
SMILESCCCN1c2cc(F)c(/C=C(\C#N)C(=O)Nc3ccc(Cl)cc3Cl)cc2C(C)CC1(C)C
InChIInChI=1S/C25H26Cl2FN3O/c1-5-8-31-23-12-21(28)16(10-19(23)15(2)13-25(31,3)4)9-17(14-29)24(32)30-22-7-6-18(26)11-20(22)27/h6-7,9-12,15H,5,8,13H2,1-4H3,(H,30,32)/b17-9+
InChIKeyZRXIIIXJZJRRIK-RQZCQDPDSA-N
MW474.41 g/mol
LogP7.18
Rot. Bonds5

About (E)-2-cyano-N-(2,4-dichlorophenyl)-3-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide

(E)-2-cyano-N-(2,4-dichlorophenyl)-3-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide (PubChem CID 50863635) has the molecular formula C25H26Cl2FN3O and a molecular weight of 474.41 g/mol. Its IUPAC name is (E)-2-cyano-N-(2,4-dichlorophenyl)-3-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(2,4-dichlorophenyl)-3-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide
PubChem CID50863635
Molecular FormulaC25H26Cl2FN3O
Molecular Weight474.41 g/mol
Exact Mass473.14
IUPAC Name(E)-2-cyano-N-(2,4-dichlorophenyl)-3-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide
SMILESCCCN1c2cc(F)c(/C=C(\C#N)C(=O)Nc3ccc(Cl)cc3Cl)cc2C(C)CC1(C)C
InChIInChI=1S/C25H26Cl2FN3O/c1-5-8-31-23-12-21(28)16(10-19(23)15(2)13-25(31,3)4)9-17(14-29)24(32)30-22-7-6-18(26)11-20(22)27/h6-7,9-12,15H,5,8,13H2,1-4H3,(H,30,32)/b17-9+
InChIKeyZRXIIIXJZJRRIK-RQZCQDPDSA-N
XLogP7.18
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.41
LogP ≤ 57.18
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'}

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Related Compounds

(E)-2-cyano-N-(2-ethylphenyl)-3-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide
CID 50863658
(E)-N-(3-bromophenyl)-2-cyano-3-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide
CID 50863616
(Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]prop-2-enamide
CID 99885305
(E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide
CID 50861789
(E)-2-cyano-N-(2-ethylphenyl)-3-(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide
CID 50863757
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[(4R)-1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]prop-2-enamide
CID 124649410
N-(2,4-dichlorophenyl)-1-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methanimine
CID 50863596
(Z)-N-(2-chlorophenyl)-2-cyano-3-[(4R)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]prop-2-enamide
CID 99886046
(E)-2-cyano-3-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)-N-(2-methylphenyl)prop-2-enamide
CID 50860859
7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinoline-6-carbaldehyde
CID 50863540
(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]prop-2-enamide
CID 99885331
(Z)-2-cyano-N-(2-ethylphenyl)-3-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide
CID 132664902

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(2,4-dichlorophenyl)-3-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(2,4-dichlorophenyl)-3-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide (CID 50863635) is (E)-2-cyano-N-(2,4-dichlorophenyl)-3-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(2,4-dichlorophenyl)-3-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(2,4-dichlorophenyl)-3-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide is CCCN1c2cc(F)c(/C=C(\C#N)C(=O)Nc3ccc(Cl)cc3Cl)cc2C(C)CC1(C)C.
What is the InChIKey of (E)-2-cyano-N-(2,4-dichlorophenyl)-3-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide?
The InChIKey is ZRXIIIXJZJRRIK-RQZCQDPDSA-N. The full InChI is InChI=1S/C25H26Cl2FN3O/c1-5-8-31-23-12-21(28)16(10-19(23)15(2)13-25(31,3)4)9-17(14-29)24(32)30-22-7-6-18(26)11-20(22)27/h6-7,9-12,15H,5,8,13H2,1-4H3,(H,30,32)/b17-9+.
What are the key properties of (E)-2-cyano-N-(2,4-dichlorophenyl)-3-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide?
(E)-2-cyano-N-(2,4-dichlorophenyl)-3-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide has a molecular weight of 474.41 g/mol, XLogP of 7.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(2,4-dichlorophenyl)-3-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide is sourced from PubChem (CID 50863635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).