1-[6-(2-methoxyphenyl)-2,2,4-trimethyl-5-(phenylsulfanylmethyl)quinolin-1-yl]prop-2-en-1-one

C29H29NO2S — CID 58026828

IUPAC1-[6-(2-methoxyphenyl)-2,2,4-trimethyl-5-(phenylsulfanylmethyl)quinolin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1c2ccc(-c3ccccc3OC)c(CSc3ccccc3)c2C(C)=CC1(C)C
InChIInChI=1S/C29H29NO2S/c1-6-27(31)30-25-17-16-22(23-14-10-11-15-26(23)32-5)24(19-33-21-12-8-7-9-13-21)28(25)20(2)18-29(30,3)4/h6-18H,1,19H2,2-5H3
InChIKeyIVSFCKIOGIYFLF-UHFFFAOYSA-N
MW455.62 g/mol
LogP7.37
Rot. Bonds6

About 1-[6-(2-methoxyphenyl)-2,2,4-trimethyl-5-(phenylsulfanylmethyl)quinolin-1-yl]prop-2-en-1-one

1-[6-(2-methoxyphenyl)-2,2,4-trimethyl-5-(phenylsulfanylmethyl)quinolin-1-yl]prop-2-en-1-one (PubChem CID 58026828) has the molecular formula C29H29NO2S and a molecular weight of 455.62 g/mol. Its IUPAC name is 1-[6-(2-methoxyphenyl)-2,2,4-trimethyl-5-(phenylsulfanylmethyl)quinolin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[6-(2-methoxyphenyl)-2,2,4-trimethyl-5-(phenylsulfanylmethyl)quinolin-1-yl]prop-2-en-1-one
PubChem CID58026828
Molecular FormulaC29H29NO2S
Molecular Weight455.62 g/mol
Exact Mass455.19
IUPAC Name1-[6-(2-methoxyphenyl)-2,2,4-trimethyl-5-(phenylsulfanylmethyl)quinolin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1c2ccc(-c3ccccc3OC)c(CSc3ccccc3)c2C(C)=CC1(C)C
InChIInChI=1S/C29H29NO2S/c1-6-27(31)30-25-17-16-22(23-14-10-11-15-26(23)32-5)24(19-33-21-12-8-7-9-13-21)28(25)20(2)18-29(30,3)4/h6-18H,1,19H2,2-5H3
InChIKeyIVSFCKIOGIYFLF-UHFFFAOYSA-N
XLogP7.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.62
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[6-(2-methoxyphenyl)-1,2,2,4-tetramethylquinolin-5-yl]methyl prop-2-enoate
CID 58026791
6-(2-methoxyphenyl)-2,2,4-trimethyl-5-(phenylsulfanylmethyl)-1H-quinoline
CID 16660985
[1-benzoyl-6-(2-ethoxyphenyl)-2,2,4-trimethylquinolin-5-yl]methyl benzoate
CID 58026801
1-(2,2,4-trimethylquinolin-1-yl)but-2-en-1-one
CID 3119210
(8-methoxy-2,2,4-trimethylquinolin-1-yl)-(2-methylphenyl)methanone
CID 16584718
1-(2,2,4-trimethylquinolin-1-yl)ethanone
CID 698299
[6-(2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl thiophene-2-carboxylate
CID 16659992
4-[1-[(E)-but-2-enoxy]ethyl]-6-(2-methoxyphenyl)-2,2-dimethylquinoline-1-carboxylic acid
CID 22566544
2-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(7-methoxy-2,2,4-trimethylquinolin-1-yl)ethanone
CID 91670613
1-(8-methoxy-2,2,4-trimethylquinolin-1-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone
CID 17168811
1-(2-fluoro-3-methoxyphenyl)-2-phenylsulfanylethanone
CID 82808492
[1-benzyl-2,2,4-trimethyl-6-[2-(phenoxymethyl)phenyl]quinolin-5-yl]methyl benzoate
CID 58485483

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-methoxyphenyl)-2,2,4-trimethyl-5-(phenylsulfanylmethyl)quinolin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[6-(2-methoxyphenyl)-2,2,4-trimethyl-5-(phenylsulfanylmethyl)quinolin-1-yl]prop-2-en-1-one (CID 58026828) is 1-[6-(2-methoxyphenyl)-2,2,4-trimethyl-5-(phenylsulfanylmethyl)quinolin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[6-(2-methoxyphenyl)-2,2,4-trimethyl-5-(phenylsulfanylmethyl)quinolin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[6-(2-methoxyphenyl)-2,2,4-trimethyl-5-(phenylsulfanylmethyl)quinolin-1-yl]prop-2-en-1-one is C=CC(=O)N1c2ccc(-c3ccccc3OC)c(CSc3ccccc3)c2C(C)=CC1(C)C.
What is the InChIKey of 1-[6-(2-methoxyphenyl)-2,2,4-trimethyl-5-(phenylsulfanylmethyl)quinolin-1-yl]prop-2-en-1-one?
The InChIKey is IVSFCKIOGIYFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO2S/c1-6-27(31)30-25-17-16-22(23-14-10-11-15-26(23)32-5)24(19-33-21-12-8-7-9-13-21)28(25)20(2)18-29(30,3)4/h6-18H,1,19H2,2-5H3.
What are the key properties of 1-[6-(2-methoxyphenyl)-2,2,4-trimethyl-5-(phenylsulfanylmethyl)quinolin-1-yl]prop-2-en-1-one?
1-[6-(2-methoxyphenyl)-2,2,4-trimethyl-5-(phenylsulfanylmethyl)quinolin-1-yl]prop-2-en-1-one has a molecular weight of 455.62 g/mol, XLogP of 7.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-methoxyphenyl)-2,2,4-trimethyl-5-(phenylsulfanylmethyl)quinolin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 58026828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).