3-[1-[(4-bromophenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2-methyl-2-phenylpropanoic acid

C34H28BrN3O3 — CID 86281790

IUPAC3-[1-[(4-bromophenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2-methyl-2-phenylpropanoic acid
SMILESCC(Cc1nc2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccc(Br)cc1)(C(=O)O)c1ccccc1
InChIInChI=1S/C34H28BrN3O3/c1-34(33(39)40,25-8-3-2-4-9-25)20-32-37-30-19-28(41-22-27-16-13-24-7-5-6-10-29(24)36-27)17-18-31(30)38(32)21-23-11-14-26(35)15-12-23/h2-19H,20-22H2,1H3,(H,39,40)
InChIKeyHOQGGVVBUPYBCF-UHFFFAOYSA-N
MW606.52 g/mol
LogP7.56
Rot. Bonds9

About 3-[1-[(4-bromophenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2-methyl-2-phenylpropanoic acid

3-[1-[(4-bromophenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2-methyl-2-phenylpropanoic acid (PubChem CID 86281790) has the molecular formula C34H28BrN3O3 and a molecular weight of 606.52 g/mol. Its IUPAC name is 3-[1-[(4-bromophenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2-methyl-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[1-[(4-bromophenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2-methyl-2-phenylpropanoic acid
PubChem CID86281790
Molecular FormulaC34H28BrN3O3
Molecular Weight606.52 g/mol
Exact Mass605.13
IUPAC Name3-[1-[(4-bromophenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2-methyl-2-phenylpropanoic acid
SMILESCC(Cc1nc2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccc(Br)cc1)(C(=O)O)c1ccccc1
InChIInChI=1S/C34H28BrN3O3/c1-34(33(39)40,25-8-3-2-4-9-25)20-32-37-30-19-28(41-22-27-16-13-24-7-5-6-10-29(24)36-27)17-18-31(30)38(32)21-23-11-14-26(35)15-12-23/h2-19H,20-22H2,1H3,(H,39,40)
InChIKeyHOQGGVVBUPYBCF-UHFFFAOYSA-N
XLogP7.56
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.52
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-bromophenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2-methyl-2-phenylpropanoic acid?
The IUPAC name of 3-[1-[(4-bromophenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2-methyl-2-phenylpropanoic acid (CID 86281790) is 3-[1-[(4-bromophenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2-methyl-2-phenylpropanoic acid.
What is the SMILES notation for 3-[1-[(4-bromophenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2-methyl-2-phenylpropanoic acid?
The canonical SMILES for 3-[1-[(4-bromophenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2-methyl-2-phenylpropanoic acid is CC(Cc1nc2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccc(Br)cc1)(C(=O)O)c1ccccc1.
What is the InChIKey of 3-[1-[(4-bromophenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2-methyl-2-phenylpropanoic acid?
The InChIKey is HOQGGVVBUPYBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28BrN3O3/c1-34(33(39)40,25-8-3-2-4-9-25)20-32-37-30-19-28(41-22-27-16-13-24-7-5-6-10-29(24)36-27)17-18-31(30)38(32)21-23-11-14-26(35)15-12-23/h2-19H,20-22H2,1H3,(H,39,40).
What are the key properties of 3-[1-[(4-bromophenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2-methyl-2-phenylpropanoic acid?
3-[1-[(4-bromophenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2-methyl-2-phenylpropanoic acid has a molecular weight of 606.52 g/mol, XLogP of 7.56, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-bromophenyl)methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2-methyl-2-phenylpropanoic acid is sourced from PubChem (CID 86281790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).