(Z)-2-(2,4-dichlorophenyl)-3-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)prop-2-enenitrile

C23H21Cl2FN2 — CID 50867497

IUPAC(Z)-2-(2,4-dichlorophenyl)-3-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)prop-2-enenitrile
SMILESCCN1c2cc(F)c(/C=C(\C#N)c3ccc(Cl)cc3Cl)cc2C(C)=CC1(C)C
InChIInChI=1S/C23H21Cl2FN2/c1-5-28-22-11-21(26)15(9-19(22)14(2)12-23(28,3)4)8-16(13-27)18-7-6-17(24)10-20(18)25/h6-12H,5H2,1-4H3/b16-8+
InChIKeyIHIIFBZOVNKVJR-LZYBPNLTSA-N
MW415.34 g/mol
LogP7.22
Rot. Bonds3

About (Z)-2-(2,4-dichlorophenyl)-3-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)prop-2-enenitrile

(Z)-2-(2,4-dichlorophenyl)-3-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)prop-2-enenitrile (PubChem CID 50867497) has the molecular formula C23H21Cl2FN2 and a molecular weight of 415.34 g/mol. Its IUPAC name is (Z)-2-(2,4-dichlorophenyl)-3-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(2,4-dichlorophenyl)-3-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)prop-2-enenitrile
PubChem CID50867497
Molecular FormulaC23H21Cl2FN2
Molecular Weight415.34 g/mol
Exact Mass414.11
IUPAC Name(Z)-2-(2,4-dichlorophenyl)-3-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)prop-2-enenitrile
SMILESCCN1c2cc(F)c(/C=C(\C#N)c3ccc(Cl)cc3Cl)cc2C(C)=CC1(C)C
InChIInChI=1S/C23H21Cl2FN2/c1-5-28-22-11-21(26)15(9-19(22)14(2)12-23(28,3)4)8-16(13-27)18-7-6-17(24)10-20(18)25/h6-12H,5H2,1-4H3/b16-8+
InChIKeyIHIIFBZOVNKVJR-LZYBPNLTSA-N
XLogP7.22
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.34
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-(2,4-dichlorophenyl)-3-(1-ethyl-2,2,4-trimethylquinolin-6-yl)prop-2-enenitrile
CID 50866023
N-(2,4-dichlorophenyl)-1-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methanimine
CID 50867579
2-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]propanedinitrile
CID 50869539
(E)-2-(3-chlorophenyl)-3-(1-ethyl-2,2,4-trimethylquinolin-6-yl)prop-2-enenitrile
CID 99888080
N-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]hydroxylamine
CID 50867471
(Z)-2-(4-fluorophenyl)-3-(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)prop-2-enenitrile
CID 50868738
N-(3-chloro-4-methylphenyl)-1-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methanimine
CID 50867183
(E)-3-(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 50867252
(Z)-3-(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 50867698
5-chloro-2-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylideneamino]phenol
CID 50867273
3-(3-chloro-2-fluorophenyl)-2-(2,4-dichlorophenyl)prop-2-enenitrile
CID 67296942
(Z)-3-(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 50868746

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(2,4-dichlorophenyl)-3-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)prop-2-enenitrile?
The IUPAC name of (Z)-2-(2,4-dichlorophenyl)-3-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)prop-2-enenitrile (CID 50867497) is (Z)-2-(2,4-dichlorophenyl)-3-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(2,4-dichlorophenyl)-3-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(2,4-dichlorophenyl)-3-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)prop-2-enenitrile is CCN1c2cc(F)c(/C=C(\C#N)c3ccc(Cl)cc3Cl)cc2C(C)=CC1(C)C.
What is the InChIKey of (Z)-2-(2,4-dichlorophenyl)-3-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)prop-2-enenitrile?
The InChIKey is IHIIFBZOVNKVJR-LZYBPNLTSA-N. The full InChI is InChI=1S/C23H21Cl2FN2/c1-5-28-22-11-21(26)15(9-19(22)14(2)12-23(28,3)4)8-16(13-27)18-7-6-17(24)10-20(18)25/h6-12H,5H2,1-4H3/b16-8+.
What are the key properties of (Z)-2-(2,4-dichlorophenyl)-3-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)prop-2-enenitrile?
(Z)-2-(2,4-dichlorophenyl)-3-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)prop-2-enenitrile has a molecular weight of 415.34 g/mol, XLogP of 7.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(2,4-dichlorophenyl)-3-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)prop-2-enenitrile is sourced from PubChem (CID 50867497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).