[(2S,4R)-3,3,6-trimethyl-2-phenyl-2,4-dihydro-1H-quinolin-4-yl] acetate

C20H23NO2 — CID 6934485

IUPAC[(2S,4R)-3,3,6-trimethyl-2-phenyl-2,4-dihydro-1H-quinolin-4-yl] acetate
SMILESCC(=O)O[C@H]1c2cc(C)ccc2N[C@@H](c2ccccc2)C1(C)C
InChIInChI=1S/C20H23NO2/c1-13-10-11-17-16(12-13)19(23-14(2)22)20(3,4)18(21-17)15-8-6-5-7-9-15/h5-12,18-19,21H,1-4H3/t18-,19-/m0/s1
InChIKeyBCSAWRQMUAATCE-OALUTQOASA-N
MW309.41 g/mol
LogP4.79
Rot. Bonds2

About [(2S,4R)-3,3,6-trimethyl-2-phenyl-2,4-dihydro-1H-quinolin-4-yl] acetate

[(2S,4R)-3,3,6-trimethyl-2-phenyl-2,4-dihydro-1H-quinolin-4-yl] acetate (PubChem CID 6934485) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is [(2S,4R)-3,3,6-trimethyl-2-phenyl-2,4-dihydro-1H-quinolin-4-yl] acetate.

Molecular Properties

Compound Name[(2S,4R)-3,3,6-trimethyl-2-phenyl-2,4-dihydro-1H-quinolin-4-yl] acetate
PubChem CID6934485
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Name[(2S,4R)-3,3,6-trimethyl-2-phenyl-2,4-dihydro-1H-quinolin-4-yl] acetate
SMILESCC(=O)O[C@H]1c2cc(C)ccc2N[C@@H](c2ccccc2)C1(C)C
InChIInChI=1S/C20H23NO2/c1-13-10-11-17-16(12-13)19(23-14(2)22)20(3,4)18(21-17)15-8-6-5-7-9-15/h5-12,18-19,21H,1-4H3/t18-,19-/m0/s1
InChIKeyBCSAWRQMUAATCE-OALUTQOASA-N
XLogP4.79
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(2S,4R)-3,3,6-trimethyl-2-phenyl-2,4-dihydro-1H-quinolin-4-yl] acetate with MolForge

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Related Compounds

[(2S,4R)-2-(4-bromophenyl)-3,3,6-trimethyl-2,4-dihydro-1H-quinolin-4-yl] acetate
CID 1310977
[(2S,4S)-2-(4-fluorophenyl)-6-methoxy-3,3-dimethyl-2,4-dihydro-1H-quinolin-4-yl] acetate
CID 787374
[(2S,4S)-2-(1,3-benzodioxol-5-yl)-3,3-dimethyl-2,4-dihydro-1H-quinolin-4-yl] acetate
CID 718909
4-methoxy-3,3-dimethyl-2-phenyl-2,4-dihydro-1H-quinoline
CID 12982738
3,3-dimethyl-2-phenyl-1,2-dihydroindol-5-ol
CID 141026444
(2R,3R)-5-methyl-2,3-diphenyl-2,3-dihydro-1H-indole
CID 7057699
5-methyl-2-methylidene-3-phenyl-1,3-dihydroindole
CID 156800165
(2R,3R,5S)-3-hydroxy-2-(hydroxymethyl)-7-methyl-5-phenyl-2,3,5,10-tetrahydropyrano[2,3-b]quinolin-4-one
CID 100983187
ethane;5-methyl-2-methylidene-3-phenyl-1,3-dihydroindole
CID 156800164
(5S)-7-methyl-5-phenyl-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one
CID 766518
diethyl-[(3S,4R)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-quinolin-3-yl]azanium
CID 6943841
N-[(3S)-5-methyl-2-oxo-1,3-dihydroindol-3-yl]acetamide
CID 9178373

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-3,3,6-trimethyl-2-phenyl-2,4-dihydro-1H-quinolin-4-yl] acetate?
The IUPAC name of [(2S,4R)-3,3,6-trimethyl-2-phenyl-2,4-dihydro-1H-quinolin-4-yl] acetate (CID 6934485) is [(2S,4R)-3,3,6-trimethyl-2-phenyl-2,4-dihydro-1H-quinolin-4-yl] acetate.
What is the SMILES notation for [(2S,4R)-3,3,6-trimethyl-2-phenyl-2,4-dihydro-1H-quinolin-4-yl] acetate?
The canonical SMILES for [(2S,4R)-3,3,6-trimethyl-2-phenyl-2,4-dihydro-1H-quinolin-4-yl] acetate is CC(=O)O[C@H]1c2cc(C)ccc2N[C@@H](c2ccccc2)C1(C)C.
What is the InChIKey of [(2S,4R)-3,3,6-trimethyl-2-phenyl-2,4-dihydro-1H-quinolin-4-yl] acetate?
The InChIKey is BCSAWRQMUAATCE-OALUTQOASA-N. The full InChI is InChI=1S/C20H23NO2/c1-13-10-11-17-16(12-13)19(23-14(2)22)20(3,4)18(21-17)15-8-6-5-7-9-15/h5-12,18-19,21H,1-4H3/t18-,19-/m0/s1.
What are the key properties of [(2S,4R)-3,3,6-trimethyl-2-phenyl-2,4-dihydro-1H-quinolin-4-yl] acetate?
[(2S,4R)-3,3,6-trimethyl-2-phenyl-2,4-dihydro-1H-quinolin-4-yl] acetate has a molecular weight of 309.41 g/mol, XLogP of 4.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-3,3,6-trimethyl-2-phenyl-2,4-dihydro-1H-quinolin-4-yl] acetate is sourced from PubChem (CID 6934485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).