3-[1-[[4-(4-cyanophenyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylpropanoic acid

C36H30N4O3 — CID 90415668

IUPAC3-[1-[[4-(4-cyanophenyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1nc2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccc(-c2ccc(C#N)cc2)cc1)C(=O)O
InChIInChI=1S/C36H30N4O3/c1-36(2,35(41)42)20-34-39-32-19-30(43-23-29-16-15-28-5-3-4-6-31(28)38-29)17-18-33(32)40(34)22-25-9-13-27(14-10-25)26-11-7-24(21-37)8-12-26/h3-19H,20,22-23H2,1-2H3,(H,41,42)
InChIKeySWNWCIOGFHTHJM-UHFFFAOYSA-N
MW566.66 g/mol
LogP7.40
Rot. Bonds9

About 3-[1-[[4-(4-cyanophenyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylpropanoic acid

3-[1-[[4-(4-cyanophenyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 90415668) has the molecular formula C36H30N4O3 and a molecular weight of 566.66 g/mol. Its IUPAC name is 3-[1-[[4-(4-cyanophenyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[1-[[4-(4-cyanophenyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylpropanoic acid
PubChem CID90415668
Molecular FormulaC36H30N4O3
Molecular Weight566.66 g/mol
Exact Mass566.23
IUPAC Name3-[1-[[4-(4-cyanophenyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1nc2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccc(-c2ccc(C#N)cc2)cc1)C(=O)O
InChIInChI=1S/C36H30N4O3/c1-36(2,35(41)42)20-34-39-32-19-30(43-23-29-16-15-28-5-3-4-6-31(28)38-29)17-18-33(32)40(34)22-25-9-13-27(14-10-25)26-11-7-24(21-37)8-12-26/h3-19H,20,22-23H2,1-2H3,(H,41,42)
InChIKeySWNWCIOGFHTHJM-UHFFFAOYSA-N
XLogP7.40
TPSA101.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.66
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[4-(4-cyanophenyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[1-[[4-(4-cyanophenyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylpropanoic acid (CID 90415668) is 3-[1-[[4-(4-cyanophenyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[1-[[4-(4-cyanophenyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[1-[[4-(4-cyanophenyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylpropanoic acid is CC(C)(Cc1nc2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccc(-c2ccc(C#N)cc2)cc1)C(=O)O.
What is the InChIKey of 3-[1-[[4-(4-cyanophenyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylpropanoic acid?
The InChIKey is SWNWCIOGFHTHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30N4O3/c1-36(2,35(41)42)20-34-39-32-19-30(43-23-29-16-15-28-5-3-4-6-31(28)38-29)17-18-33(32)40(34)22-25-9-13-27(14-10-25)26-11-7-24(21-37)8-12-26/h3-19H,20,22-23H2,1-2H3,(H,41,42).
What are the key properties of 3-[1-[[4-(4-cyanophenyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylpropanoic acid?
3-[1-[[4-(4-cyanophenyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 566.66 g/mol, XLogP of 7.40, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[4-(4-cyanophenyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 90415668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).