(E)-3-(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide

C25H25Cl2N3O — CID 50867267

IUPAC(E)-3-(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
SMILESCCN1c2cc(Cl)c(/C=C(\C#N)C(=O)Nc3cccc(Cl)c3C)cc2C(C)=CC1(C)C
InChIInChI=1S/C25H25Cl2N3O/c1-6-30-23-12-21(27)17(11-19(23)15(2)13-25(30,4)5)10-18(14-28)24(31)29-22-9-7-8-20(26)16(22)3/h7-13H,6H2,1-5H3,(H,29,31)/b18-10+
InChIKeyJLDOPSXZWBACCW-VCHYOVAHSA-N
MW454.40 g/mol
LogP6.87
Rot. Bonds4

About (E)-3-(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide

(E)-3-(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide (PubChem CID 50867267) has the molecular formula C25H25Cl2N3O and a molecular weight of 454.40 g/mol. Its IUPAC name is (E)-3-(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
PubChem CID50867267
Molecular FormulaC25H25Cl2N3O
Molecular Weight454.40 g/mol
Exact Mass453.14
IUPAC Name(E)-3-(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
SMILESCCN1c2cc(Cl)c(/C=C(\C#N)C(=O)Nc3cccc(Cl)c3C)cc2C(C)=CC1(C)C
InChIInChI=1S/C25H25Cl2N3O/c1-6-30-23-12-21(27)17(11-19(23)15(2)13-25(30,4)5)10-18(14-28)24(31)29-22-9-7-8-20(26)16(22)3/h7-13H,6H2,1-5H3,(H,29,31)/b18-10+
InChIKeyJLDOPSXZWBACCW-VCHYOVAHSA-N
XLogP6.87
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.40
LogP ≤ 56.87
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)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)prop-2-enamide
CID 50866557
(E)-N-(2-chlorophenyl)-2-cyano-3-(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)prop-2-enamide
CID 50868030
(E)-3-(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 50867252
(Z)-2-cyano-3-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)-N-phenylprop-2-enamide
CID 99888309
(Z)-3-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 99887780
(Z)-3-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 99887779
(E)-N-(3-bromophenyl)-2-cyano-3-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)prop-2-enamide
CID 50866533
(Z)-2-cyano-3-(1-ethyl-2,2,4-trimethylquinolin-6-yl)-N-(2-methylphenyl)prop-2-enamide
CID 99888163
(E)-3-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-2-cyano-N-methylprop-2-enamide
CID 50865185
(E)-3-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 50865149
(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
(Z)-N-(3-chloro-2-methylphenyl)-3-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]-2-cyanoprop-2-enamide
CID 99886310

Frequently Asked Questions

What is the IUPAC name of (E)-3-(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide?
The IUPAC name of (E)-3-(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide (CID 50867267) is (E)-3-(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (E)-3-(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (E)-3-(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide is CCN1c2cc(Cl)c(/C=C(\C#N)C(=O)Nc3cccc(Cl)c3C)cc2C(C)=CC1(C)C.
What is the InChIKey of (E)-3-(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide?
The InChIKey is JLDOPSXZWBACCW-VCHYOVAHSA-N. The full InChI is InChI=1S/C25H25Cl2N3O/c1-6-30-23-12-21(27)17(11-19(23)15(2)13-25(30,4)5)10-18(14-28)24(31)29-22-9-7-8-20(26)16(22)3/h7-13H,6H2,1-5H3,(H,29,31)/b18-10+.
What are the key properties of (E)-3-(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide?
(E)-3-(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide has a molecular weight of 454.40 g/mol, XLogP of 6.87, 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)-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 50867267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).