(E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide

C25H26ClN3O2 — CID 50865916

IUPAC(E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide
SMILESCOc1cc2c(cc1/C=C(\C#N)C(=O)Nc1cc(Cl)ccc1C)C(C)=CC(C)(C)N2C
InChIInChI=1S/C25H26ClN3O2/c1-15-7-8-19(26)11-21(15)28-24(30)18(14-27)9-17-10-20-16(2)13-25(3,4)29(5)22(20)12-23(17)31-6/h7-13H,1-6H3,(H,28,30)/b18-9+
InChIKeyHNDCWGOGMOWHNC-GIJQJNRQSA-N
MW435.96 g/mol
LogP5.83
Rot. Bonds4

About (E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide

(E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide (PubChem CID 50865916) has the molecular formula C25H26ClN3O2 and a molecular weight of 435.96 g/mol. Its IUPAC name is (E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide
PubChem CID50865916
Molecular FormulaC25H26ClN3O2
Molecular Weight435.96 g/mol
Exact Mass435.17
IUPAC Name(E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide
SMILESCOc1cc2c(cc1/C=C(\C#N)C(=O)Nc1cc(Cl)ccc1C)C(C)=CC(C)(C)N2C
InChIInChI=1S/C25H26ClN3O2/c1-15-7-8-19(26)11-21(15)28-24(30)18(14-27)9-17-10-20-16(2)13-25(3,4)29(5)22(20)12-23(17)31-6/h7-13H,1-6H3,(H,28,30)/b18-9+
InChIKeyHNDCWGOGMOWHNC-GIJQJNRQSA-N
XLogP5.83
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.96
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3,4-dimethylphenyl)-3-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide
CID 50865981
(E)-2-cyano-N-(2-ethylphenyl)-3-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide
CID 50865924
(E)-2-cyano-3-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)-N-methylprop-2-enamide
CID 50865815
(E)-N-(3-bromophenyl)-2-cyano-3-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide
CID 50865890
(E)-N-(3-chlorophenyl)-2-cyano-3-(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)prop-2-enamide
CID 50869704
(E)-N-(2-chlorophenyl)-2-cyano-3-(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)prop-2-enamide
CID 50868030
(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-(2,4-dimethylphenyl)-3-(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide
CID 50865313
(Z)-3-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 99887779
(E)-3-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-2-cyano-N-methylprop-2-enamide
CID 50865185
(Z)-2-cyano-N-methyl-3-(1,2,2,4,7-pentamethylquinolin-6-yl)prop-2-enamide
CID 99887437
(E)-2-cyano-N-methyl-3-(1,2,2,4,7-pentamethylquinolin-6-yl)prop-2-enamide
CID 50864502

Frequently Asked Questions

What is the IUPAC name of (E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide?
The IUPAC name of (E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide (CID 50865916) is (E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide is COc1cc2c(cc1/C=C(\C#N)C(=O)Nc1cc(Cl)ccc1C)C(C)=CC(C)(C)N2C.
What is the InChIKey of (E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide?
The InChIKey is HNDCWGOGMOWHNC-GIJQJNRQSA-N. The full InChI is InChI=1S/C25H26ClN3O2/c1-15-7-8-19(26)11-21(15)28-24(30)18(14-27)9-17-10-20-16(2)13-25(3,4)29(5)22(20)12-23(17)31-6/h7-13H,1-6H3,(H,28,30)/b18-9+.
What are the key properties of (E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide?
(E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide has a molecular weight of 435.96 g/mol, XLogP of 5.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide is sourced from PubChem (CID 50865916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).