(E)-2-(3-chlorophenyl)-3-(1-ethyl-2,2,4-trimethylquinolin-6-yl)prop-2-enenitrile

C23H23ClN2 — CID 99888080

IUPAC(E)-2-(3-chlorophenyl)-3-(1-ethyl-2,2,4-trimethylquinolin-6-yl)prop-2-enenitrile
SMILESCCN1c2ccc(/C=C(/C#N)c3cccc(Cl)c3)cc2C(C)=CC1(C)C
InChIInChI=1S/C23H23ClN2/c1-5-26-22-10-9-17(12-21(22)16(2)14-23(26,3)4)11-19(15-25)18-7-6-8-20(24)13-18/h6-14H,5H2,1-4H3/b19-11-
InChIKeySOYPFUPUUSFNCK-ODLFYWEKSA-N
MW362.90 g/mol
LogP6.43
Rot. Bonds3

About (E)-2-(3-chlorophenyl)-3-(1-ethyl-2,2,4-trimethylquinolin-6-yl)prop-2-enenitrile

(E)-2-(3-chlorophenyl)-3-(1-ethyl-2,2,4-trimethylquinolin-6-yl)prop-2-enenitrile (PubChem CID 99888080) has the molecular formula C23H23ClN2 and a molecular weight of 362.90 g/mol. Its IUPAC name is (E)-2-(3-chlorophenyl)-3-(1-ethyl-2,2,4-trimethylquinolin-6-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(3-chlorophenyl)-3-(1-ethyl-2,2,4-trimethylquinolin-6-yl)prop-2-enenitrile
PubChem CID99888080
Molecular FormulaC23H23ClN2
Molecular Weight362.90 g/mol
Exact Mass362.15
IUPAC Name(E)-2-(3-chlorophenyl)-3-(1-ethyl-2,2,4-trimethylquinolin-6-yl)prop-2-enenitrile
SMILESCCN1c2ccc(/C=C(/C#N)c3cccc(Cl)c3)cc2C(C)=CC1(C)C
InChIInChI=1S/C23H23ClN2/c1-5-26-22-10-9-17(12-21(22)16(2)14-23(26,3)4)11-19(15-25)18-7-6-8-20(24)13-18/h6-14H,5H2,1-4H3/b19-11-
InChIKeySOYPFUPUUSFNCK-ODLFYWEKSA-N
XLogP6.43
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.90
LogP ≤ 56.43
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
(Z)-2-(2,4-dichlorophenyl)-3-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)prop-2-enenitrile
CID 50867497
(Z)-3-(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 50867698
(E)-2,3-bis(3-chlorophenyl)prop-2-enenitrile
CID 696997
3-chloro-N-[(Z)-(2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]benzamide
CID 50868196
(E)-2-(3-chlorophenyl)-3-(1-ethyl-2,5-dimethylpyrrol-3-yl)prop-2-enenitrile
CID 93029338
(E)-N-(4-bromophenyl)-2-cyano-3-(1-ethyl-2,2,4-trimethylquinolin-6-yl)prop-2-enamide
CID 50866063
(E)-2-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 124582758
(Z)-2-cyano-3-(1-ethyl-2,2,4-trimethylquinolin-6-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 99888043
(5Z)-2-(3-chlorophenyl)imino-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one
CID 136831833
(E)-3-(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 50867267
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)prop-2-enamide
CID 50866557

Frequently Asked Questions

What is the IUPAC name of (E)-2-(3-chlorophenyl)-3-(1-ethyl-2,2,4-trimethylquinolin-6-yl)prop-2-enenitrile?
The IUPAC name of (E)-2-(3-chlorophenyl)-3-(1-ethyl-2,2,4-trimethylquinolin-6-yl)prop-2-enenitrile (CID 99888080) is (E)-2-(3-chlorophenyl)-3-(1-ethyl-2,2,4-trimethylquinolin-6-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(3-chlorophenyl)-3-(1-ethyl-2,2,4-trimethylquinolin-6-yl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(3-chlorophenyl)-3-(1-ethyl-2,2,4-trimethylquinolin-6-yl)prop-2-enenitrile is CCN1c2ccc(/C=C(/C#N)c3cccc(Cl)c3)cc2C(C)=CC1(C)C.
What is the InChIKey of (E)-2-(3-chlorophenyl)-3-(1-ethyl-2,2,4-trimethylquinolin-6-yl)prop-2-enenitrile?
The InChIKey is SOYPFUPUUSFNCK-ODLFYWEKSA-N. The full InChI is InChI=1S/C23H23ClN2/c1-5-26-22-10-9-17(12-21(22)16(2)14-23(26,3)4)11-19(15-25)18-7-6-8-20(24)13-18/h6-14H,5H2,1-4H3/b19-11-.
What are the key properties of (E)-2-(3-chlorophenyl)-3-(1-ethyl-2,2,4-trimethylquinolin-6-yl)prop-2-enenitrile?
(E)-2-(3-chlorophenyl)-3-(1-ethyl-2,2,4-trimethylquinolin-6-yl)prop-2-enenitrile has a molecular weight of 362.90 g/mol, XLogP of 6.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(3-chlorophenyl)-3-(1-ethyl-2,2,4-trimethylquinolin-6-yl)prop-2-enenitrile is sourced from PubChem (CID 99888080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).