[(2R)-1-oxo-1-phenylbutan-2-yl] 2-(4-bromophenyl)-8-methylquinoline-4-carboxylate

C27H22BrNO3 — CID 41284542

IUPAC[(2R)-1-oxo-1-phenylbutan-2-yl] 2-(4-bromophenyl)-8-methylquinoline-4-carboxylate
SMILESCC[C@@H](OC(=O)c1cc(-c2ccc(Br)cc2)nc2c(C)cccc12)C(=O)c1ccccc1
InChIInChI=1S/C27H22BrNO3/c1-3-24(26(30)19-9-5-4-6-10-19)32-27(31)22-16-23(18-12-14-20(28)15-13-18)29-25-17(2)8-7-11-21(22)25/h4-16,24H,3H2,1-2H3/t24-/m1/s1
InChIKeyHMPRBDLBZJZXSO-XMMPIXPASA-N
MW488.38 g/mol
LogP6.79
Rot. Bonds6

About [(2R)-1-oxo-1-phenylbutan-2-yl] 2-(4-bromophenyl)-8-methylquinoline-4-carboxylate

[(2R)-1-oxo-1-phenylbutan-2-yl] 2-(4-bromophenyl)-8-methylquinoline-4-carboxylate (PubChem CID 41284542) has the molecular formula C27H22BrNO3 and a molecular weight of 488.38 g/mol. Its IUPAC name is [(2R)-1-oxo-1-phenylbutan-2-yl] 2-(4-bromophenyl)-8-methylquinoline-4-carboxylate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-phenylbutan-2-yl] 2-(4-bromophenyl)-8-methylquinoline-4-carboxylate
PubChem CID41284542
Molecular FormulaC27H22BrNO3
Molecular Weight488.38 g/mol
Exact Mass487.08
IUPAC Name[(2R)-1-oxo-1-phenylbutan-2-yl] 2-(4-bromophenyl)-8-methylquinoline-4-carboxylate
SMILESCC[C@@H](OC(=O)c1cc(-c2ccc(Br)cc2)nc2c(C)cccc12)C(=O)c1ccccc1
InChIInChI=1S/C27H22BrNO3/c1-3-24(26(30)19-9-5-4-6-10-19)32-27(31)22-16-23(18-12-14-20(28)15-13-18)29-25-17(2)8-7-11-21(22)25/h4-16,24H,3H2,1-2H3/t24-/m1/s1
InChIKeyHMPRBDLBZJZXSO-XMMPIXPASA-N
XLogP6.79
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.38
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-oxo-1-phenylbutan-2-yl] 6-bromo-2-(3-methoxyphenyl)-8-methylquinoline-4-carboxylate
CID 40873171
(1-oxo-1-phenylbutan-2-yl) 2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate
CID 3441654
(1-oxo-1-phenylpropan-2-yl) 2-(4-methoxyphenyl)-8-methylquinoline-4-carboxylate
CID 2906526
(1-oxo-1-phenylbutan-2-yl) 6-bromo-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate
CID 19646699
(1-oxo-1-phenylpentan-2-yl) 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate
CID 4564884
(1-oxo-1-phenylpentan-2-yl) 2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate
CID 5199381
(4-methylphenyl) 2-(4-bromophenyl)-8-methylquinoline-4-carboxylate
CID 3837773
(1-oxo-1-phenylbutan-2-yl) 6-bromo-7-chloro-2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate
CID 5048982
(1-oxo-1-phenylbutan-2-yl) 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-6-methylquinoline-4-carboxylate
CID 3583187
[1-(4-methylphenyl)-1-oxopropan-2-yl] 6-bromo-2-(4-bromophenyl)quinoline-4-carboxylate
CID 5134628
(1-oxo-1-phenylbutan-2-yl) 6-bromo-3,8-dimethyl-2-phenylquinoline-4-carboxylate
CID 19646281
(1-oxo-1-phenylpropan-2-yl) 2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate
CID 5002694

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-phenylbutan-2-yl] 2-(4-bromophenyl)-8-methylquinoline-4-carboxylate?
The IUPAC name of [(2R)-1-oxo-1-phenylbutan-2-yl] 2-(4-bromophenyl)-8-methylquinoline-4-carboxylate (CID 41284542) is [(2R)-1-oxo-1-phenylbutan-2-yl] 2-(4-bromophenyl)-8-methylquinoline-4-carboxylate.
What is the SMILES notation for [(2R)-1-oxo-1-phenylbutan-2-yl] 2-(4-bromophenyl)-8-methylquinoline-4-carboxylate?
The canonical SMILES for [(2R)-1-oxo-1-phenylbutan-2-yl] 2-(4-bromophenyl)-8-methylquinoline-4-carboxylate is CC[C@@H](OC(=O)c1cc(-c2ccc(Br)cc2)nc2c(C)cccc12)C(=O)c1ccccc1.
What is the InChIKey of [(2R)-1-oxo-1-phenylbutan-2-yl] 2-(4-bromophenyl)-8-methylquinoline-4-carboxylate?
The InChIKey is HMPRBDLBZJZXSO-XMMPIXPASA-N. The full InChI is InChI=1S/C27H22BrNO3/c1-3-24(26(30)19-9-5-4-6-10-19)32-27(31)22-16-23(18-12-14-20(28)15-13-18)29-25-17(2)8-7-11-21(22)25/h4-16,24H,3H2,1-2H3/t24-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-phenylbutan-2-yl] 2-(4-bromophenyl)-8-methylquinoline-4-carboxylate?
[(2R)-1-oxo-1-phenylbutan-2-yl] 2-(4-bromophenyl)-8-methylquinoline-4-carboxylate has a molecular weight of 488.38 g/mol, XLogP of 6.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-phenylbutan-2-yl] 2-(4-bromophenyl)-8-methylquinoline-4-carboxylate is sourced from PubChem (CID 41284542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).