tert-butyl 6-bromo-3-methyl-2-phenylquinoline-4-carboxylate

C21H20BrNO2 — CID 122551271

IUPACtert-butyl 6-bromo-3-methyl-2-phenylquinoline-4-carboxylate
SMILESCc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)OC(C)(C)C
InChIInChI=1S/C21H20BrNO2/c1-13-18(20(24)25-21(2,3)4)16-12-15(22)10-11-17(16)23-19(13)14-8-6-5-7-9-14/h5-12H,1-4H3
InChIKeyBLBGJAJKJYEEFS-UHFFFAOYSA-N
MW398.30 g/mol
LogP5.93
Rot. Bonds2

About tert-butyl 6-bromo-3-methyl-2-phenylquinoline-4-carboxylate

tert-butyl 6-bromo-3-methyl-2-phenylquinoline-4-carboxylate (PubChem CID 122551271) has the molecular formula C21H20BrNO2 and a molecular weight of 398.30 g/mol. Its IUPAC name is tert-butyl 6-bromo-3-methyl-2-phenylquinoline-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-bromo-3-methyl-2-phenylquinoline-4-carboxylate
PubChem CID122551271
Molecular FormulaC21H20BrNO2
Molecular Weight398.30 g/mol
Exact Mass397.07
IUPAC Nametert-butyl 6-bromo-3-methyl-2-phenylquinoline-4-carboxylate
SMILESCc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)OC(C)(C)C
InChIInChI=1S/C21H20BrNO2/c1-13-18(20(24)25-21(2,3)4)16-12-15(22)10-11-17(16)23-19(13)14-8-6-5-7-9-14/h5-12H,1-4H3
InChIKeyBLBGJAJKJYEEFS-UHFFFAOYSA-N
XLogP5.93
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.30
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-bromo-3-methyl-2-phenylquinoline-4-carboxylate?
The IUPAC name of tert-butyl 6-bromo-3-methyl-2-phenylquinoline-4-carboxylate (CID 122551271) is tert-butyl 6-bromo-3-methyl-2-phenylquinoline-4-carboxylate.
What is the SMILES notation for tert-butyl 6-bromo-3-methyl-2-phenylquinoline-4-carboxylate?
The canonical SMILES for tert-butyl 6-bromo-3-methyl-2-phenylquinoline-4-carboxylate is Cc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 6-bromo-3-methyl-2-phenylquinoline-4-carboxylate?
The InChIKey is BLBGJAJKJYEEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrNO2/c1-13-18(20(24)25-21(2,3)4)16-12-15(22)10-11-17(16)23-19(13)14-8-6-5-7-9-14/h5-12H,1-4H3.
What are the key properties of tert-butyl 6-bromo-3-methyl-2-phenylquinoline-4-carboxylate?
tert-butyl 6-bromo-3-methyl-2-phenylquinoline-4-carboxylate has a molecular weight of 398.30 g/mol, XLogP of 5.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-bromo-3-methyl-2-phenylquinoline-4-carboxylate is sourced from PubChem (CID 122551271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).