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

C23H22Cl2N2 — CID 50866023

IUPAC(Z)-2-(2,4-dichlorophenyl)-3-(1-ethyl-2,2,4-trimethylquinolin-6-yl)prop-2-enenitrile
SMILESCCN1c2ccc(/C=C(\C#N)c3ccc(Cl)cc3Cl)cc2C(C)=CC1(C)C
InChIInChI=1S/C23H22Cl2N2/c1-5-27-22-9-6-16(11-20(22)15(2)13-23(27,3)4)10-17(14-26)19-8-7-18(24)12-21(19)25/h6-13H,5H2,1-4H3/b17-10+
InChIKeyPRFBOVVAAZQDOH-LICLKQGHSA-N
MW397.35 g/mol
LogP7.08
Rot. Bonds3

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

(Z)-2-(2,4-dichlorophenyl)-3-(1-ethyl-2,2,4-trimethylquinolin-6-yl)prop-2-enenitrile (PubChem CID 50866023) has the molecular formula C23H22Cl2N2 and a molecular weight of 397.35 g/mol. Its IUPAC name is (Z)-2-(2,4-dichlorophenyl)-3-(1-ethyl-2,2,4-trimethylquinolin-6-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(2,4-dichlorophenyl)-3-(1-ethyl-2,2,4-trimethylquinolin-6-yl)prop-2-enenitrile
PubChem CID50866023
Molecular FormulaC23H22Cl2N2
Molecular Weight397.35 g/mol
Exact Mass396.12
IUPAC Name(Z)-2-(2,4-dichlorophenyl)-3-(1-ethyl-2,2,4-trimethylquinolin-6-yl)prop-2-enenitrile
SMILESCCN1c2ccc(/C=C(\C#N)c3ccc(Cl)cc3Cl)cc2C(C)=CC1(C)C
InChIInChI=1S/C23H22Cl2N2/c1-5-27-22-9-6-16(11-20(22)15(2)13-23(27,3)4)10-17(14-26)19-8-7-18(24)12-21(19)25/h6-13H,5H2,1-4H3/b17-10+
InChIKeyPRFBOVVAAZQDOH-LICLKQGHSA-N
XLogP7.08
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.35
LogP ≤ 57.08
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-7-fluoro-2,2,4-trimethylquinolin-6-yl)prop-2-enenitrile
CID 50867497
(E)-2-(3-chlorophenyl)-3-(1-ethyl-2,2,4-trimethylquinolin-6-yl)prop-2-enenitrile
CID 99888080
N-(5-chloro-2-methylphenyl)-1-(1-ethyl-2,2,4-trimethylquinolin-6-yl)methanimine
CID 50866316
(Z)-2-cyano-3-(1-ethyl-2,2,4-trimethylquinolin-6-yl)-N-(2-methylphenyl)prop-2-enamide
CID 99888163
(E)-N-(4-bromophenyl)-2-cyano-3-(1-ethyl-2,2,4-trimethylquinolin-6-yl)prop-2-enamide
CID 50866063
(Z)-2-cyano-3-(1-ethyl-2,2,4-trimethylquinolin-6-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 99888043
N-(2,4-dichlorophenyl)-1-(2,2,4-trimethyl-1-propylquinolin-6-yl)methanimine
CID 50868469
(Z)-2-(2,4-dichlorophenyl)-3-(6-methoxy-3-pyridinyl)prop-2-enenitrile
CID 135042499
N-(2,4-dichlorophenyl)-1-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methanimine
CID 50867579
(E)-2-(2,4-dichlorophenyl)hex-2-enenitrile
CID 119088707
5-chloro-2-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylideneamino]phenol
CID 50867273
N-(4-bromophenyl)-1-(1-ethyl-2,2,4-trimethylquinolin-6-yl)methanimine
CID 50866339

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(2,4-dichlorophenyl)-3-(1-ethyl-2,2,4-trimethylquinolin-6-yl)prop-2-enenitrile?
The IUPAC name of (Z)-2-(2,4-dichlorophenyl)-3-(1-ethyl-2,2,4-trimethylquinolin-6-yl)prop-2-enenitrile (CID 50866023) is (Z)-2-(2,4-dichlorophenyl)-3-(1-ethyl-2,2,4-trimethylquinolin-6-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(2,4-dichlorophenyl)-3-(1-ethyl-2,2,4-trimethylquinolin-6-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(2,4-dichlorophenyl)-3-(1-ethyl-2,2,4-trimethylquinolin-6-yl)prop-2-enenitrile is CCN1c2ccc(/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-2,2,4-trimethylquinolin-6-yl)prop-2-enenitrile?
The InChIKey is PRFBOVVAAZQDOH-LICLKQGHSA-N. The full InChI is InChI=1S/C23H22Cl2N2/c1-5-27-22-9-6-16(11-20(22)15(2)13-23(27,3)4)10-17(14-26)19-8-7-18(24)12-21(19)25/h6-13H,5H2,1-4H3/b17-10+.
What are the key properties of (Z)-2-(2,4-dichlorophenyl)-3-(1-ethyl-2,2,4-trimethylquinolin-6-yl)prop-2-enenitrile?
(Z)-2-(2,4-dichlorophenyl)-3-(1-ethyl-2,2,4-trimethylquinolin-6-yl)prop-2-enenitrile has a molecular weight of 397.35 g/mol, XLogP of 7.08, 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-2,2,4-trimethylquinolin-6-yl)prop-2-enenitrile is sourced from PubChem (CID 50866023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).