(E)-1-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)-3-phenylprop-2-en-1-one

C20H21NO — CID 97416089

IUPAC(E)-1-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)-3-phenylprop-2-en-1-one
SMILESCC1(C)CCN(C(=O)/C=C/c2ccccc2)c2ccccc21
InChIInChI=1S/C20H21NO/c1-20(2)14-15-21(18-11-7-6-10-17(18)20)19(22)13-12-16-8-4-3-5-9-16/h3-13H,14-15H2,1-2H3/b13-12+
InChIKeySXSNUOWQZUYWCF-OUKQBFOZSA-N
MW291.39 g/mol
LogP4.41
Rot. Bonds2

About (E)-1-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)-3-phenylprop-2-en-1-one

(E)-1-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)-3-phenylprop-2-en-1-one (PubChem CID 97416089) has the molecular formula C20H21NO and a molecular weight of 291.39 g/mol. Its IUPAC name is (E)-1-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)-3-phenylprop-2-en-1-one
PubChem CID97416089
Molecular FormulaC20H21NO
Molecular Weight291.39 g/mol
Exact Mass291.16
IUPAC Name(E)-1-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)-3-phenylprop-2-en-1-one
SMILESCC1(C)CCN(C(=O)/C=C/c2ccccc2)c2ccccc21
InChIInChI=1S/C20H21NO/c1-20(2)14-15-21(18-11-7-6-10-17(18)20)19(22)13-12-16-8-4-3-5-9-16/h3-13H,14-15H2,1-2H3/b13-12+
InChIKeySXSNUOWQZUYWCF-OUKQBFOZSA-N
XLogP4.41
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4,4-dimethyl-2,3-dihydroquinolin-1-yl)-phenylmethanone
CID 71830919
(E)-1-(2,3-dihydroindol-1-yl)-3-phenylprop-2-en-1-one
CID 708145
1-(2,2-dimethylaziridin-1-yl)-3-phenylprop-2-en-1-one
CID 85352934
(E)-3-phenyl-1-[(4S)-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]prop-2-en-1-one
CID 2384854
(E)-1-[4-(2-methylphenyl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 8910877
1-(3-phenylprop-2-enoyl)-2,3-dihydrobenzo[g]quinolin-4-one
CID 668612
(E)-1-(2-methylidene-1,3-thiazolidin-3-yl)-3-phenylprop-2-en-1-one
CID 15533131
1-[(5R,9R)-9-hydroxy-1-azaspiro[4.4]nonan-1-yl]-3-phenylprop-2-en-1-one
CID 171148311
3-phenyl-1-(2,2,3-trimethoxypiperazin-1-yl)prop-2-en-1-one
CID 141179135
4-(3-phenylprop-2-enoyl)piperazine-1-carbaldehyde
CID 85433979
3-(3-bromophenyl)-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one
CID 5139349
1'-fluorospiro[2H-indole-3,4'-piperidine]-1-carboxylic acid
CID 175853428

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)-3-phenylprop-2-en-1-one (CID 97416089) is (E)-1-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)-3-phenylprop-2-en-1-one is CC1(C)CCN(C(=O)/C=C/c2ccccc2)c2ccccc21.
What is the InChIKey of (E)-1-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)-3-phenylprop-2-en-1-one?
The InChIKey is SXSNUOWQZUYWCF-OUKQBFOZSA-N. The full InChI is InChI=1S/C20H21NO/c1-20(2)14-15-21(18-11-7-6-10-17(18)20)19(22)13-12-16-8-4-3-5-9-16/h3-13H,14-15H2,1-2H3/b13-12+.
What are the key properties of (E)-1-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)-3-phenylprop-2-en-1-one?
(E)-1-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)-3-phenylprop-2-en-1-one has a molecular weight of 291.39 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)-3-phenylprop-2-en-1-one is sourced from PubChem (CID 97416089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).