(E)-3-phenyl-1-[(4S)-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]prop-2-en-1-one

C21H23NO — CID 2384854

IUPAC(E)-3-phenyl-1-[(4S)-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]prop-2-en-1-one
SMILESC[C@H]1CC(C)(C)N(C(=O)/C=C/c2ccccc2)c2ccccc21
InChIInChI=1S/C21H23NO/c1-16-15-21(2,3)22(19-12-8-7-11-18(16)19)20(23)14-13-17-9-5-4-6-10-17/h4-14,16H,15H2,1-3H3/b14-13+/t16-/m0/s1
InChIKeyNRLOKMLQSOZAHH-VUSFMPOISA-N
MW305.42 g/mol
LogP5.02
Rot. Bonds2

About (E)-3-phenyl-1-[(4S)-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]prop-2-en-1-one

(E)-3-phenyl-1-[(4S)-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]prop-2-en-1-one (PubChem CID 2384854) has the molecular formula C21H23NO and a molecular weight of 305.42 g/mol. Its IUPAC name is (E)-3-phenyl-1-[(4S)-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-phenyl-1-[(4S)-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]prop-2-en-1-one
PubChem CID2384854
Molecular FormulaC21H23NO
Molecular Weight305.42 g/mol
Exact Mass305.18
IUPAC Name(E)-3-phenyl-1-[(4S)-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]prop-2-en-1-one
SMILESC[C@H]1CC(C)(C)N(C(=O)/C=C/c2ccccc2)c2ccccc21
InChIInChI=1S/C21H23NO/c1-16-15-21(2,3)22(19-12-8-7-11-18(16)19)20(23)14-13-17-9-5-4-6-10-17/h4-14,16H,15H2,1-3H3/b14-13+/t16-/m0/s1
InChIKeyNRLOKMLQSOZAHH-VUSFMPOISA-N
XLogP5.02
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.42
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-phenyl-1-[(4S)-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

phenyl-[(4R)-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]methanone
CID 903985
4-chloro-1-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)butan-1-one
CID 132649789
1-(2,2-dimethylaziridin-1-yl)-3-phenylprop-2-en-1-one
CID 85352934
2-(cyclohexylamino)-1-[(4R)-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]ethanone
CID 1459384
(4S)-N-cyclohexyl-2,2,4-trimethyl-3,4-dihydroquinoline-1-carboxamide
CID 737950
[1-oxo-1-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)propan-2-yl] acetate
CID 19690328
1-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)ethyl acetate
CID 3017456
1-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)ethanol
CID 23368968
2-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)acetate
CID 20695985
1-[4-(2,5-dihydroxypyrrol-1-yl)-2,2,6,6-tetramethylpiperidin-1-yl]-3-phenylprop-2-en-1-one
CID 91487080
N,N-dimethyl-4-[(4R)-2,2,4-trimethyl-3,4-dihydroquinoline-1-carbonyl]piperidine-1-carboxamide
CID 97260502
(E)-1-(2,6-dimethylpiperidin-1-yl)-3-phenylprop-2-en-1-one
CID 5371862

Frequently Asked Questions

What is the IUPAC name of (E)-3-phenyl-1-[(4S)-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-phenyl-1-[(4S)-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]prop-2-en-1-one (CID 2384854) is (E)-3-phenyl-1-[(4S)-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-phenyl-1-[(4S)-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-phenyl-1-[(4S)-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]prop-2-en-1-one is C[C@H]1CC(C)(C)N(C(=O)/C=C/c2ccccc2)c2ccccc21.
What is the InChIKey of (E)-3-phenyl-1-[(4S)-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]prop-2-en-1-one?
The InChIKey is NRLOKMLQSOZAHH-VUSFMPOISA-N. The full InChI is InChI=1S/C21H23NO/c1-16-15-21(2,3)22(19-12-8-7-11-18(16)19)20(23)14-13-17-9-5-4-6-10-17/h4-14,16H,15H2,1-3H3/b14-13+/t16-/m0/s1.
What are the key properties of (E)-3-phenyl-1-[(4S)-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]prop-2-en-1-one?
(E)-3-phenyl-1-[(4S)-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]prop-2-en-1-one has a molecular weight of 305.42 g/mol, XLogP of 5.02, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-phenyl-1-[(4S)-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 2384854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).