3-[1-[(2-bromophenyl)methyl]-5-[(5-propan-2-ylquinolin-2-yl)methoxy]benzimidazol-2-yl]-2,2-dimethylpropanoic acid

C32H32BrN3O3 — CID 123898181

IUPAC3-[1-[(2-bromophenyl)methyl]-5-[(5-propan-2-ylquinolin-2-yl)methoxy]benzimidazol-2-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)c1cccc2nc(COc3ccc4c(c3)nc(CC(C)(C)C(=O)O)n4Cc3ccccc3Br)ccc12
InChIInChI=1S/C32H32BrN3O3/c1-20(2)24-9-7-11-27-25(24)14-12-22(34-27)19-39-23-13-15-29-28(16-23)35-30(17-32(3,4)31(37)38)36(29)18-21-8-5-6-10-26(21)33/h5-16,20H,17-19H2,1-4H3,(H,37,38)
InChIKeyFWPFNZYBJSKYSA-UHFFFAOYSA-N
MW586.53 g/mol
LogP7.75
Rot. Bonds9

About 3-[1-[(2-bromophenyl)methyl]-5-[(5-propan-2-ylquinolin-2-yl)methoxy]benzimidazol-2-yl]-2,2-dimethylpropanoic acid

3-[1-[(2-bromophenyl)methyl]-5-[(5-propan-2-ylquinolin-2-yl)methoxy]benzimidazol-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 123898181) has the molecular formula C32H32BrN3O3 and a molecular weight of 586.53 g/mol. Its IUPAC name is 3-[1-[(2-bromophenyl)methyl]-5-[(5-propan-2-ylquinolin-2-yl)methoxy]benzimidazol-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[1-[(2-bromophenyl)methyl]-5-[(5-propan-2-ylquinolin-2-yl)methoxy]benzimidazol-2-yl]-2,2-dimethylpropanoic acid
PubChem CID123898181
Molecular FormulaC32H32BrN3O3
Molecular Weight586.53 g/mol
Exact Mass585.16
IUPAC Name3-[1-[(2-bromophenyl)methyl]-5-[(5-propan-2-ylquinolin-2-yl)methoxy]benzimidazol-2-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)c1cccc2nc(COc3ccc4c(c3)nc(CC(C)(C)C(=O)O)n4Cc3ccccc3Br)ccc12
InChIInChI=1S/C32H32BrN3O3/c1-20(2)24-9-7-11-27-25(24)14-12-22(34-27)19-39-23-13-15-29-28(16-23)35-30(17-32(3,4)31(37)38)36(29)18-21-8-5-6-10-26(21)33/h5-16,20H,17-19H2,1-4H3,(H,37,38)
InChIKeyFWPFNZYBJSKYSA-UHFFFAOYSA-N
XLogP7.75
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.53
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-[[4-(4-cyanophenyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylpropanoic acid
CID 90415668
3-[1-[[4-[4-(methanesulfonamido)phenyl]phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylpropanoic acid
CID 90414294
2-[[2-(2-carboxy-2-methylpropyl)-1-[[4-[3-(sulfinatoamino)phenyl]phenyl]methyl]benzimidazol-5-yl]oxymethyl]quinoline
CID 129252792
3-[3-tert-butylsulfanyl-1-methyl-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid
CID 142259648
2-[[1-[(3,4-dichlorophenyl)methyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]oxymethyl]quinoline;formic acid
CID 144717193
3-[3-tert-butyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid
CID 18947537
2,2-dimethyl-3-[5-(quinolin-2-ylmethoxy)-1H-indol-2-yl]propanoic acid
CID 67279206
2,2-dimethyl-3-[1-[[4-(methylamino)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]propanal
CID 144717212
3-(7-bromo-1-methylbenzimidazol-2-yl)-2,2-dimethylpropanoic acid
CID 84645356
3-[1-[(4-chlorophenyl)methyl]-3-propoxy-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid
CID 68781456
2,2-dimethyl-3-(1-propylbenzimidazol-2-yl)propanoic acid
CID 79753577
3-[1-[[4-(4-aminosulfanylphenyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylpropanal;methanol
CID 144717203

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-bromophenyl)methyl]-5-[(5-propan-2-ylquinolin-2-yl)methoxy]benzimidazol-2-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[1-[(2-bromophenyl)methyl]-5-[(5-propan-2-ylquinolin-2-yl)methoxy]benzimidazol-2-yl]-2,2-dimethylpropanoic acid (CID 123898181) is 3-[1-[(2-bromophenyl)methyl]-5-[(5-propan-2-ylquinolin-2-yl)methoxy]benzimidazol-2-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[1-[(2-bromophenyl)methyl]-5-[(5-propan-2-ylquinolin-2-yl)methoxy]benzimidazol-2-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[1-[(2-bromophenyl)methyl]-5-[(5-propan-2-ylquinolin-2-yl)methoxy]benzimidazol-2-yl]-2,2-dimethylpropanoic acid is CC(C)c1cccc2nc(COc3ccc4c(c3)nc(CC(C)(C)C(=O)O)n4Cc3ccccc3Br)ccc12.
What is the InChIKey of 3-[1-[(2-bromophenyl)methyl]-5-[(5-propan-2-ylquinolin-2-yl)methoxy]benzimidazol-2-yl]-2,2-dimethylpropanoic acid?
The InChIKey is FWPFNZYBJSKYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32BrN3O3/c1-20(2)24-9-7-11-27-25(24)14-12-22(34-27)19-39-23-13-15-29-28(16-23)35-30(17-32(3,4)31(37)38)36(29)18-21-8-5-6-10-26(21)33/h5-16,20H,17-19H2,1-4H3,(H,37,38).
What are the key properties of 3-[1-[(2-bromophenyl)methyl]-5-[(5-propan-2-ylquinolin-2-yl)methoxy]benzimidazol-2-yl]-2,2-dimethylpropanoic acid?
3-[1-[(2-bromophenyl)methyl]-5-[(5-propan-2-ylquinolin-2-yl)methoxy]benzimidazol-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 586.53 g/mol, XLogP of 7.75, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-bromophenyl)methyl]-5-[(5-propan-2-ylquinolin-2-yl)methoxy]benzimidazol-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 123898181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).