[(2R,4R)-1-(4-bromobenzoyl)-2,6-dimethyl-3,4-dihydro-2H-quinolin-4-yl] acetate

C20H20BrNO3 — CID 7343258

IUPAC[(2R,4R)-1-(4-bromobenzoyl)-2,6-dimethyl-3,4-dihydro-2H-quinolin-4-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H](C)N(C(=O)c2ccc(Br)cc2)c2ccc(C)cc21
InChIInChI=1S/C20H20BrNO3/c1-12-4-9-18-17(10-12)19(25-14(3)23)11-13(2)22(18)20(24)15-5-7-16(21)8-6-15/h4-10,13,19H,11H2,1-3H3/t13-,19-/m1/s1
InChIKeyAULWGLLOQORMQI-BFUOFWGJSA-N
MW402.29 g/mol
LogP4.80
Rot. Bonds2

About [(2R,4R)-1-(4-bromobenzoyl)-2,6-dimethyl-3,4-dihydro-2H-quinolin-4-yl] acetate

[(2R,4R)-1-(4-bromobenzoyl)-2,6-dimethyl-3,4-dihydro-2H-quinolin-4-yl] acetate (PubChem CID 7343258) has the molecular formula C20H20BrNO3 and a molecular weight of 402.29 g/mol. Its IUPAC name is [(2R,4R)-1-(4-bromobenzoyl)-2,6-dimethyl-3,4-dihydro-2H-quinolin-4-yl] acetate.

Molecular Properties

Compound Name[(2R,4R)-1-(4-bromobenzoyl)-2,6-dimethyl-3,4-dihydro-2H-quinolin-4-yl] acetate
PubChem CID7343258
Molecular FormulaC20H20BrNO3
Molecular Weight402.29 g/mol
Exact Mass401.06
IUPAC Name[(2R,4R)-1-(4-bromobenzoyl)-2,6-dimethyl-3,4-dihydro-2H-quinolin-4-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H](C)N(C(=O)c2ccc(Br)cc2)c2ccc(C)cc21
InChIInChI=1S/C20H20BrNO3/c1-12-4-9-18-17(10-12)19(25-14(3)23)11-13(2)22(18)20(24)15-5-7-16(21)8-6-15/h4-10,13,19H,11H2,1-3H3/t13-,19-/m1/s1
InChIKeyAULWGLLOQORMQI-BFUOFWGJSA-N
XLogP4.80
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.29
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2R,4R)-1-(4-bromobenzoyl)-2,6-dimethyl-3,4-dihydro-2H-quinolin-4-yl] acetate?
The IUPAC name of [(2R,4R)-1-(4-bromobenzoyl)-2,6-dimethyl-3,4-dihydro-2H-quinolin-4-yl] acetate (CID 7343258) is [(2R,4R)-1-(4-bromobenzoyl)-2,6-dimethyl-3,4-dihydro-2H-quinolin-4-yl] acetate.
What is the SMILES notation for [(2R,4R)-1-(4-bromobenzoyl)-2,6-dimethyl-3,4-dihydro-2H-quinolin-4-yl] acetate?
The canonical SMILES for [(2R,4R)-1-(4-bromobenzoyl)-2,6-dimethyl-3,4-dihydro-2H-quinolin-4-yl] acetate is CC(=O)O[C@@H]1C[C@@H](C)N(C(=O)c2ccc(Br)cc2)c2ccc(C)cc21.
What is the InChIKey of [(2R,4R)-1-(4-bromobenzoyl)-2,6-dimethyl-3,4-dihydro-2H-quinolin-4-yl] acetate?
The InChIKey is AULWGLLOQORMQI-BFUOFWGJSA-N. The full InChI is InChI=1S/C20H20BrNO3/c1-12-4-9-18-17(10-12)19(25-14(3)23)11-13(2)22(18)20(24)15-5-7-16(21)8-6-15/h4-10,13,19H,11H2,1-3H3/t13-,19-/m1/s1.
What are the key properties of [(2R,4R)-1-(4-bromobenzoyl)-2,6-dimethyl-3,4-dihydro-2H-quinolin-4-yl] acetate?
[(2R,4R)-1-(4-bromobenzoyl)-2,6-dimethyl-3,4-dihydro-2H-quinolin-4-yl] acetate has a molecular weight of 402.29 g/mol, XLogP of 4.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R)-1-(4-bromobenzoyl)-2,6-dimethyl-3,4-dihydro-2H-quinolin-4-yl] acetate is sourced from PubChem (CID 7343258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).