(1-oxo-1-phenylbutan-2-yl) 6-bromo-3,8-dimethyl-2-phenylquinoline-4-carboxylate

C28H24BrNO3 — CID 19646281

IUPAC(1-oxo-1-phenylbutan-2-yl) 6-bromo-3,8-dimethyl-2-phenylquinoline-4-carboxylate
SMILESCCC(OC(=O)c1c(C)c(-c2ccccc2)nc2c(C)cc(Br)cc12)C(=O)c1ccccc1
InChIInChI=1S/C28H24BrNO3/c1-4-23(27(31)20-13-9-6-10-14-20)33-28(32)24-18(3)26(19-11-7-5-8-12-19)30-25-17(2)15-21(29)16-22(24)25/h5-16,23H,4H2,1-3H3
InChIKeySTQAITVANMLCQJ-UHFFFAOYSA-N
MW502.41 g/mol
LogP7.10
Rot. Bonds6

About (1-oxo-1-phenylbutan-2-yl) 6-bromo-3,8-dimethyl-2-phenylquinoline-4-carboxylate

(1-oxo-1-phenylbutan-2-yl) 6-bromo-3,8-dimethyl-2-phenylquinoline-4-carboxylate (PubChem CID 19646281) has the molecular formula C28H24BrNO3 and a molecular weight of 502.41 g/mol. Its IUPAC name is (1-oxo-1-phenylbutan-2-yl) 6-bromo-3,8-dimethyl-2-phenylquinoline-4-carboxylate.

Molecular Properties

Compound Name(1-oxo-1-phenylbutan-2-yl) 6-bromo-3,8-dimethyl-2-phenylquinoline-4-carboxylate
PubChem CID19646281
Molecular FormulaC28H24BrNO3
Molecular Weight502.41 g/mol
Exact Mass501.09
IUPAC Name(1-oxo-1-phenylbutan-2-yl) 6-bromo-3,8-dimethyl-2-phenylquinoline-4-carboxylate
SMILESCCC(OC(=O)c1c(C)c(-c2ccccc2)nc2c(C)cc(Br)cc12)C(=O)c1ccccc1
InChIInChI=1S/C28H24BrNO3/c1-4-23(27(31)20-13-9-6-10-14-20)33-28(32)24-18(3)26(19-11-7-5-8-12-19)30-25-17(2)15-21(29)16-22(24)25/h5-16,23H,4H2,1-3H3
InChIKeySTQAITVANMLCQJ-UHFFFAOYSA-N
XLogP7.10
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.41
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-oxo-1-phenylbutan-2-yl) 6-bromo-3,8-dimethyl-2-phenylquinoline-4-carboxylate?
The IUPAC name of (1-oxo-1-phenylbutan-2-yl) 6-bromo-3,8-dimethyl-2-phenylquinoline-4-carboxylate (CID 19646281) is (1-oxo-1-phenylbutan-2-yl) 6-bromo-3,8-dimethyl-2-phenylquinoline-4-carboxylate.
What is the SMILES notation for (1-oxo-1-phenylbutan-2-yl) 6-bromo-3,8-dimethyl-2-phenylquinoline-4-carboxylate?
The canonical SMILES for (1-oxo-1-phenylbutan-2-yl) 6-bromo-3,8-dimethyl-2-phenylquinoline-4-carboxylate is CCC(OC(=O)c1c(C)c(-c2ccccc2)nc2c(C)cc(Br)cc12)C(=O)c1ccccc1.
What is the InChIKey of (1-oxo-1-phenylbutan-2-yl) 6-bromo-3,8-dimethyl-2-phenylquinoline-4-carboxylate?
The InChIKey is STQAITVANMLCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24BrNO3/c1-4-23(27(31)20-13-9-6-10-14-20)33-28(32)24-18(3)26(19-11-7-5-8-12-19)30-25-17(2)15-21(29)16-22(24)25/h5-16,23H,4H2,1-3H3.
What are the key properties of (1-oxo-1-phenylbutan-2-yl) 6-bromo-3,8-dimethyl-2-phenylquinoline-4-carboxylate?
(1-oxo-1-phenylbutan-2-yl) 6-bromo-3,8-dimethyl-2-phenylquinoline-4-carboxylate has a molecular weight of 502.41 g/mol, XLogP of 7.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-1-phenylbutan-2-yl) 6-bromo-3,8-dimethyl-2-phenylquinoline-4-carboxylate is sourced from PubChem (CID 19646281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).