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

C20H22BrNO2 — CID 1310977

IUPAC[(2S,4R)-2-(4-bromophenyl)-3,3,6-trimethyl-2,4-dihydro-1H-quinolin-4-yl] acetate
SMILESCC(=O)O[C@H]1c2cc(C)ccc2N[C@@H](c2ccc(Br)cc2)C1(C)C
InChIInChI=1S/C20H22BrNO2/c1-12-5-10-17-16(11-12)19(24-13(2)23)20(3,4)18(22-17)14-6-8-15(21)9-7-14/h5-11,18-19,22H,1-4H3/t18-,19-/m0/s1
InChIKeyBCEDLRVDXGOYOM-OALUTQOASA-N
MW388.31 g/mol
LogP5.55
Rot. Bonds2

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

[(2S,4R)-2-(4-bromophenyl)-3,3,6-trimethyl-2,4-dihydro-1H-quinolin-4-yl] acetate (PubChem CID 1310977) has the molecular formula C20H22BrNO2 and a molecular weight of 388.31 g/mol. Its IUPAC name is [(2S,4R)-2-(4-bromophenyl)-3,3,6-trimethyl-2,4-dihydro-1H-quinolin-4-yl] acetate.

Molecular Properties

Compound Name[(2S,4R)-2-(4-bromophenyl)-3,3,6-trimethyl-2,4-dihydro-1H-quinolin-4-yl] acetate
PubChem CID1310977
Molecular FormulaC20H22BrNO2
Molecular Weight388.31 g/mol
Exact Mass387.08
IUPAC Name[(2S,4R)-2-(4-bromophenyl)-3,3,6-trimethyl-2,4-dihydro-1H-quinolin-4-yl] acetate
SMILESCC(=O)O[C@H]1c2cc(C)ccc2N[C@@H](c2ccc(Br)cc2)C1(C)C
InChIInChI=1S/C20H22BrNO2/c1-12-5-10-17-16(11-12)19(24-13(2)23)20(3,4)18(22-17)14-6-8-15(21)9-7-14/h5-11,18-19,22H,1-4H3/t18-,19-/m0/s1
InChIKeyBCEDLRVDXGOYOM-OALUTQOASA-N
XLogP5.55
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.31
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

[(2S,4R)-3,3,6-trimethyl-2-phenyl-2,4-dihydro-1H-quinolin-4-yl] acetate
CID 6934485
[(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
[(2R,4R)-1-(4-bromobenzoyl)-2,6-dimethyl-3,4-dihydro-2H-quinolin-4-yl] acetate
CID 7343258
(10-acetyloxy-6,14-dimethyl-2-tricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaenyl) acetate
CID 4055527
N-[(3S)-5-methyl-2-oxo-1,3-dihydroindol-3-yl]acetamide
CID 9178373
(5R)-4-(4-bromobenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2050202
(3aS,4R,9bR)-4-(4-bromophenyl)-8-methyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 51689869
(3aR,4R,9bR)-4-(4-bromophenyl)-8-methyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 51689870
(3aS,4S,9bS)-4-(4-bromophenyl)-8-methyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 27262178
[(4R)-6-methyl-3,4-dihydro-2H-chromen-4-yl] acetate
CID 102427933
ethyl (E)-4-(4-bromophenyl)-2-hydroxy-2-(5-methyl-2-oxo-1,3-dihydroindol-3-yl)but-3-enoate
CID 132607619

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-2-(4-bromophenyl)-3,3,6-trimethyl-2,4-dihydro-1H-quinolin-4-yl] acetate?
The IUPAC name of [(2S,4R)-2-(4-bromophenyl)-3,3,6-trimethyl-2,4-dihydro-1H-quinolin-4-yl] acetate (CID 1310977) is [(2S,4R)-2-(4-bromophenyl)-3,3,6-trimethyl-2,4-dihydro-1H-quinolin-4-yl] acetate.
What is the SMILES notation for [(2S,4R)-2-(4-bromophenyl)-3,3,6-trimethyl-2,4-dihydro-1H-quinolin-4-yl] acetate?
The canonical SMILES for [(2S,4R)-2-(4-bromophenyl)-3,3,6-trimethyl-2,4-dihydro-1H-quinolin-4-yl] acetate is CC(=O)O[C@H]1c2cc(C)ccc2N[C@@H](c2ccc(Br)cc2)C1(C)C.
What is the InChIKey of [(2S,4R)-2-(4-bromophenyl)-3,3,6-trimethyl-2,4-dihydro-1H-quinolin-4-yl] acetate?
The InChIKey is BCEDLRVDXGOYOM-OALUTQOASA-N. The full InChI is InChI=1S/C20H22BrNO2/c1-12-5-10-17-16(11-12)19(24-13(2)23)20(3,4)18(22-17)14-6-8-15(21)9-7-14/h5-11,18-19,22H,1-4H3/t18-,19-/m0/s1.
What are the key properties of [(2S,4R)-2-(4-bromophenyl)-3,3,6-trimethyl-2,4-dihydro-1H-quinolin-4-yl] acetate?
[(2S,4R)-2-(4-bromophenyl)-3,3,6-trimethyl-2,4-dihydro-1H-quinolin-4-yl] acetate has a molecular weight of 388.31 g/mol, XLogP of 5.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-2-(4-bromophenyl)-3,3,6-trimethyl-2,4-dihydro-1H-quinolin-4-yl] acetate is sourced from PubChem (CID 1310977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).