(E)-3-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-2-phenylprop-2-enenitrile

C23H26N2 — CID 50860330

IUPAC(E)-3-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-2-phenylprop-2-enenitrile
SMILESCCN1c2ccc(/C=C(/C#N)c3ccccc3)cc2C(C)CC1(C)C
InChIInChI=1S/C23H26N2/c1-5-25-22-12-11-18(14-21(22)17(2)15-23(25,3)4)13-20(16-24)19-9-7-6-8-10-19/h6-14,17H,5,15H2,1-4H3/b20-13-
InChIKeyMWRUNEZDKBDNQB-MOSHPQCFSA-N
MW330.48 g/mol
LogP5.86
Rot. Bonds3

About (E)-3-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-2-phenylprop-2-enenitrile

(E)-3-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-2-phenylprop-2-enenitrile (PubChem CID 50860330) has the molecular formula C23H26N2 and a molecular weight of 330.48 g/mol. Its IUPAC name is (E)-3-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-2-phenylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-2-phenylprop-2-enenitrile
PubChem CID50860330
Molecular FormulaC23H26N2
Molecular Weight330.48 g/mol
Exact Mass330.21
IUPAC Name(E)-3-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-2-phenylprop-2-enenitrile
SMILESCCN1c2ccc(/C=C(/C#N)c3ccccc3)cc2C(C)CC1(C)C
InChIInChI=1S/C23H26N2/c1-5-25-22-12-11-18(14-21(22)17(2)15-23(25,3)4)13-20(16-24)19-9-7-6-8-10-19/h6-14,17H,5,15H2,1-4H3/b20-13-
InChIKeyMWRUNEZDKBDNQB-MOSHPQCFSA-N
XLogP5.86
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.48
LogP ≤ 55.86
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-(3-bromophenyl)-3-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)prop-2-enenitrile
CID 50861206
N-[[(4S)-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]methylidene]hydroxylamine
CID 124832377
(Z)-3-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 50860428
(Z)-2-(4-chlorophenyl)-3-(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)prop-2-enenitrile
CID 50861778
(Z)-2-cyano-N-(3,5-dimethylphenyl)-3-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide
CID 132661573
(Z)-3-[(4R)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]-2-phenylprop-2-enenitrile
CID 99886091
(Z)-2-cyano-N-(2,4-dimethylphenyl)-3-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide
CID 132661568
1-ethyl-2,2,4-trimethyl-3,4-dihydroquinoline-6-carboxylic acid
CID 133202959
N-[(Z)-[(4R)-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-2-hydroxy-2,2-diphenylacetamide
CID 124648953
(Z)-2-(4-chlorophenyl)-3-(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enenitrile
CID 50862581
N-[(Z)-[(4R)-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-3-methoxybenzamide
CID 124648920
3-bromo-N-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
CID 133170363

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-2-phenylprop-2-enenitrile?
The IUPAC name of (E)-3-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-2-phenylprop-2-enenitrile (CID 50860330) is (E)-3-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-2-phenylprop-2-enenitrile.
What is the SMILES notation for (E)-3-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-2-phenylprop-2-enenitrile?
The canonical SMILES for (E)-3-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-2-phenylprop-2-enenitrile is CCN1c2ccc(/C=C(/C#N)c3ccccc3)cc2C(C)CC1(C)C.
What is the InChIKey of (E)-3-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-2-phenylprop-2-enenitrile?
The InChIKey is MWRUNEZDKBDNQB-MOSHPQCFSA-N. The full InChI is InChI=1S/C23H26N2/c1-5-25-22-12-11-18(14-21(22)17(2)15-23(25,3)4)13-20(16-24)19-9-7-6-8-10-19/h6-14,17H,5,15H2,1-4H3/b20-13-.
What are the key properties of (E)-3-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-2-phenylprop-2-enenitrile?
(E)-3-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-2-phenylprop-2-enenitrile has a molecular weight of 330.48 g/mol, XLogP of 5.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-2-phenylprop-2-enenitrile is sourced from PubChem (CID 50860330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).