3-(4-tert-butylphenyl)-1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one

C23H26FNO — CID 5139382

IUPAC3-(4-tert-butylphenyl)-1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one
SMILESCC1CCc2cc(F)ccc2N1C(=O)C=Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H26FNO/c1-16-5-9-18-15-20(24)12-13-21(18)25(16)22(26)14-8-17-6-10-19(11-7-17)23(2,3)4/h6-8,10-16H,5,9H2,1-4H3
InChIKeyQYEYOUWYUJLPLC-UHFFFAOYSA-N
MW351.47 g/mol
LogP5.50
Rot. Bonds2

About 3-(4-tert-butylphenyl)-1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one

3-(4-tert-butylphenyl)-1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one (PubChem CID 5139382) has the molecular formula C23H26FNO and a molecular weight of 351.47 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one
PubChem CID5139382
Molecular FormulaC23H26FNO
Molecular Weight351.47 g/mol
Exact Mass351.20
IUPAC Name3-(4-tert-butylphenyl)-1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one
SMILESCC1CCc2cc(F)ccc2N1C(=O)C=Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H26FNO/c1-16-5-9-18-15-20(24)12-13-21(18)25(16)22(26)14-8-17-6-10-19(11-7-17)23(2,3)4/h6-8,10-16H,5,9H2,1-4H3
InChIKeyQYEYOUWYUJLPLC-UHFFFAOYSA-N
XLogP5.50
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.47
LogP ≤ 55.50
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

1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-(4-methylphenyl)prop-2-en-1-one
CID 3648502
(E)-1-[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 898698
(E)-1-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 903270
(E)-1-[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 903272
3-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanenitrile
CID 4107945
2-(4-chlorophenyl)-1-[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 40591218
[3-(6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 4200957
3-(4-tert-butylphenyl)-1-[4-[3-(4-tert-butylphenyl)prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 4517918
(2,6-dimethoxyphenyl)-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 19685239
1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)heptan-1-one
CID 5220666
[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-(2-methylfuran-3-yl)methanone
CID 896559
3-(6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)pyrazine-2-carboxylic acid
CID 19154792

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one?
The IUPAC name of 3-(4-tert-butylphenyl)-1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one (CID 5139382) is 3-(4-tert-butylphenyl)-1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(4-tert-butylphenyl)-1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one?
The canonical SMILES for 3-(4-tert-butylphenyl)-1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one is CC1CCc2cc(F)ccc2N1C(=O)C=Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one?
The InChIKey is QYEYOUWYUJLPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FNO/c1-16-5-9-18-15-20(24)12-13-21(18)25(16)22(26)14-8-17-6-10-19(11-7-17)23(2,3)4/h6-8,10-16H,5,9H2,1-4H3.
What are the key properties of 3-(4-tert-butylphenyl)-1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one?
3-(4-tert-butylphenyl)-1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one has a molecular weight of 351.47 g/mol, XLogP of 5.50, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 5139382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).