3-bromo-6-phenylmethoxyquinoline;3-bromoquinolin-6-ol;(3-bromoquinolin-6-yl) acetate;quinolin-6-ol;quinolin-6-yl acetate

C56H42Br3N5O7 — CID 161316712

About 3-bromo-6-phenylmethoxyquinoline;3-bromoquinolin-6-ol;(3-bromoquinolin-6-yl) acetate;quinolin-6-ol;quinolin-6-yl acetate

3-bromo-6-phenylmethoxyquinoline;3-bromoquinolin-6-ol;(3-bromoquinolin-6-yl) acetate;quinolin-6-ol;quinolin-6-yl acetate (PubChem CID 161316712) has the molecular formula C56H42Br3N5O7 and a molecular weight of 1136.69 g/mol. Its IUPAC name is 3-bromo-6-phenylmethoxyquinoline;3-bromoquinolin-6-ol;(3-bromoquinolin-6-yl) acetate;quinolin-6-ol;quinolin-6-yl acetate.

Molecular Properties

• Compound Name: 3-bromo-6-phenylmethoxyquinoline;3-bromoquinolin-6-ol;(3-bromoquinolin-6-yl) acetate;quinolin-6-ol;quinolin-6-yl acetate
• PubChem CID: 161316712
• Molecular Formula: C56H42Br3N5O7
• Molecular Weight: 1136.69 g/mol
• Exact Mass: 1133.06
• IUPAC Name: 3-bromo-6-phenylmethoxyquinoline;3-bromoquinolin-6-ol;(3-bromoquinolin-6-yl) acetate;quinolin-6-ol;quinolin-6-yl acetate
• SMILES: Brc1cnc2ccc(OCc3ccccc3)cc2c1.CC(=O)Oc1ccc2ncc(Br)cc2c1.CC(=O)Oc1ccc2ncccc2c1.Oc1ccc2ncc(Br)cc2c1.Oc1ccc2ncccc2c1
• InChI: InChI=1S/C16H12BrNO.C11H8BrNO2.C11H9NO2.C9H6BrNO.C9H7NO/c17-14-8-13-9-15(6-7-16(13)18-10-14)19-11-12-4-2-1-3-5-12;1-7(14)15-10-2-3-11-8(5-10)4-9(12)6-13-11;1-8(13)14-10-4-5-11-9(7-10)3-2-6-12-11;10-7-3-6-4-8(12)1-2-9(6)11-5-7;11-8-3-4-9-7(6-8)2-1-5-10-9/h1-10H,11H2;2-6H,1H3;2-7H,1H3;1-5,12H;1-6,11H
• InChIKey: VJPAYNZPWHJJCL-UHFFFAOYSA-N
• XLogP: 14.30
• TPSA: 166.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1136.69
LogP ≤ 5	14.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-phenylmethoxyquinoline;3-bromoquinolin-6-ol;(3-bromoquinolin-6-yl) acetate;quinolin-6-ol;quinolin-6-yl acetate?

The IUPAC name of 3-bromo-6-phenylmethoxyquinoline;3-bromoquinolin-6-ol;(3-bromoquinolin-6-yl) acetate;quinolin-6-ol;quinolin-6-yl acetate (CID 161316712) is 3-bromo-6-phenylmethoxyquinoline;3-bromoquinolin-6-ol;(3-bromoquinolin-6-yl) acetate;quinolin-6-ol;quinolin-6-yl acetate.

What is the SMILES notation for 3-bromo-6-phenylmethoxyquinoline;3-bromoquinolin-6-ol;(3-bromoquinolin-6-yl) acetate;quinolin-6-ol;quinolin-6-yl acetate?

The canonical SMILES for 3-bromo-6-phenylmethoxyquinoline;3-bromoquinolin-6-ol;(3-bromoquinolin-6-yl) acetate;quinolin-6-ol;quinolin-6-yl acetate is Brc1cnc2ccc(OCc3ccccc3)cc2c1.CC(=O)Oc1ccc2ncc(Br)cc2c1.CC(=O)Oc1ccc2ncccc2c1.Oc1ccc2ncc(Br)cc2c1.Oc1ccc2ncccc2c1.

What is the InChIKey of 3-bromo-6-phenylmethoxyquinoline;3-bromoquinolin-6-ol;(3-bromoquinolin-6-yl) acetate;quinolin-6-ol;quinolin-6-yl acetate?

The InChIKey is VJPAYNZPWHJJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO.C11H8BrNO2.C11H9NO2.C9H6BrNO.C9H7NO/c17-14-8-13-9-15(6-7-16(13)18-10-14)19-11-12-4-2-1-3-5-12;1-7(14)15-10-2-3-11-8(5-10)4-9(12)6-13-11;1-8(13)14-10-4-5-11-9(7-10)3-2-6-12-11;10-7-3-6-4-8(12)1-2-9(6)11-5-7;11-8-3-4-9-7(6-8)2-1-5-10-9/h1-10H,11H2;2-6H,1H3;2-7H,1H3;1-5,12H;1-6,11H.

What are the key properties of 3-bromo-6-phenylmethoxyquinoline;3-bromoquinolin-6-ol;(3-bromoquinolin-6-yl) acetate;quinolin-6-ol;quinolin-6-yl acetate?

3-bromo-6-phenylmethoxyquinoline;3-bromoquinolin-6-ol;(3-bromoquinolin-6-yl) acetate;quinolin-6-ol;quinolin-6-yl acetate has a molecular weight of 1136.69 g/mol, XLogP of 14.30, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-6-phenylmethoxyquinoline;3-bromoquinolin-6-ol;(3-bromoquinolin-6-yl) acetate;quinolin-6-ol;quinolin-6-yl acetate is sourced from PubChem (CID 161316712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).