6-bromo-2-(3-phenoxyphenyl)-1H-imidazo[4,5-b]pyridine;methane;methyl acetate;3-phenoxybenzoic acid

C35H32BrN3O6 — CID 160847402

IUPAC6-bromo-2-(3-phenoxyphenyl)-1H-imidazo[4,5-b]pyridine;methane;methyl acetate;3-phenoxybenzoic acid
SMILESBrc1cnc2nc(-c3cccc(Oc4ccccc4)c3)[nH]c2c1.C.COC(C)=O.O=C(O)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C18H12BrN3O.C13H10O3.C3H6O2.CH4/c19-13-10-16-18(20-11-13)22-17(21-16)12-5-4-8-15(9-12)23-14-6-2-1-3-7-14;14-13(15)10-5-4-8-12(9-10)16-11-6-2-1-3-7-11;1-3(4)5-2;/h1-11H,(H,20,21,22);1-9H,(H,14,15);1-2H3;1H4
InChIKeySIUYFUHDDNUHCN-UHFFFAOYSA-N
MW670.56 g/mol
LogP9.17
Rot. Bonds6

About 6-bromo-2-(3-phenoxyphenyl)-1H-imidazo[4,5-b]pyridine;methane;methyl acetate;3-phenoxybenzoic acid

6-bromo-2-(3-phenoxyphenyl)-1H-imidazo[4,5-b]pyridine;methane;methyl acetate;3-phenoxybenzoic acid (PubChem CID 160847402) has the molecular formula C35H32BrN3O6 and a molecular weight of 670.56 g/mol. Its IUPAC name is 6-bromo-2-(3-phenoxyphenyl)-1H-imidazo[4,5-b]pyridine;methane;methyl acetate;3-phenoxybenzoic acid.

Molecular Properties

Compound Name6-bromo-2-(3-phenoxyphenyl)-1H-imidazo[4,5-b]pyridine;methane;methyl acetate;3-phenoxybenzoic acid
PubChem CID160847402
Molecular FormulaC35H32BrN3O6
Molecular Weight670.56 g/mol
Exact Mass669.15
IUPAC Name6-bromo-2-(3-phenoxyphenyl)-1H-imidazo[4,5-b]pyridine;methane;methyl acetate;3-phenoxybenzoic acid
SMILESBrc1cnc2nc(-c3cccc(Oc4ccccc4)c3)[nH]c2c1.C.COC(C)=O.O=C(O)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C18H12BrN3O.C13H10O3.C3H6O2.CH4/c19-13-10-16-18(20-11-13)22-17(21-16)12-5-4-8-15(9-12)23-14-6-2-1-3-7-14;14-13(15)10-5-4-8-12(9-10)16-11-6-2-1-3-7-11;1-3(4)5-2;/h1-11H,(H,20,21,22);1-9H,(H,14,15);1-2H3;1H4
InChIKeySIUYFUHDDNUHCN-UHFFFAOYSA-N
XLogP9.17
TPSA123.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.56
LogP ≤ 59.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(3-phenoxyphenyl)-1H-imidazo[4,5-b]pyridine;methane;methyl acetate;3-phenoxybenzoic acid?
The IUPAC name of 6-bromo-2-(3-phenoxyphenyl)-1H-imidazo[4,5-b]pyridine;methane;methyl acetate;3-phenoxybenzoic acid (CID 160847402) is 6-bromo-2-(3-phenoxyphenyl)-1H-imidazo[4,5-b]pyridine;methane;methyl acetate;3-phenoxybenzoic acid.
What is the SMILES notation for 6-bromo-2-(3-phenoxyphenyl)-1H-imidazo[4,5-b]pyridine;methane;methyl acetate;3-phenoxybenzoic acid?
The canonical SMILES for 6-bromo-2-(3-phenoxyphenyl)-1H-imidazo[4,5-b]pyridine;methane;methyl acetate;3-phenoxybenzoic acid is Brc1cnc2nc(-c3cccc(Oc4ccccc4)c3)[nH]c2c1.C.COC(C)=O.O=C(O)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of 6-bromo-2-(3-phenoxyphenyl)-1H-imidazo[4,5-b]pyridine;methane;methyl acetate;3-phenoxybenzoic acid?
The InChIKey is SIUYFUHDDNUHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrN3O.C13H10O3.C3H6O2.CH4/c19-13-10-16-18(20-11-13)22-17(21-16)12-5-4-8-15(9-12)23-14-6-2-1-3-7-14;14-13(15)10-5-4-8-12(9-10)16-11-6-2-1-3-7-11;1-3(4)5-2;/h1-11H,(H,20,21,22);1-9H,(H,14,15);1-2H3;1H4.
What are the key properties of 6-bromo-2-(3-phenoxyphenyl)-1H-imidazo[4,5-b]pyridine;methane;methyl acetate;3-phenoxybenzoic acid?
6-bromo-2-(3-phenoxyphenyl)-1H-imidazo[4,5-b]pyridine;methane;methyl acetate;3-phenoxybenzoic acid has a molecular weight of 670.56 g/mol, XLogP of 9.17, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(3-phenoxyphenyl)-1H-imidazo[4,5-b]pyridine;methane;methyl acetate;3-phenoxybenzoic acid is sourced from PubChem (CID 160847402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).