2-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoic acid

C28H28N4O3 — CID 15956475

IUPAC2-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoic acid
SMILESCC(C)CCn1c(Cn2c(=O)n(Cc3ccccc3C(=O)O)c3ccccc32)nc2ccccc21
InChIInChI=1S/C28H28N4O3/c1-19(2)15-16-30-23-12-6-5-11-22(23)29-26(30)18-32-25-14-8-7-13-24(25)31(28(32)35)17-20-9-3-4-10-21(20)27(33)34/h3-14,19H,15-18H2,1-2H3,(H,33,34)
InChIKeyJDGHYRMGWWQEDW-UHFFFAOYSA-N
MW468.56 g/mol
LogP4.99
Rot. Bonds8

About 2-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoic acid

2-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoic acid (PubChem CID 15956475) has the molecular formula C28H28N4O3 and a molecular weight of 468.56 g/mol. Its IUPAC name is 2-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoic acid
PubChem CID15956475
Molecular FormulaC28H28N4O3
Molecular Weight468.56 g/mol
Exact Mass468.22
IUPAC Name2-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoic acid
SMILESCC(C)CCn1c(Cn2c(=O)n(Cc3ccccc3C(=O)O)c3ccccc32)nc2ccccc21
InChIInChI=1S/C28H28N4O3/c1-19(2)15-16-30-23-12-6-5-11-22(23)29-26(30)18-32-25-14-8-7-13-24(25)31(28(32)35)17-20-9-3-4-10-21(20)27(33)34/h3-14,19H,15-18H2,1-2H3,(H,33,34)
InChIKeyJDGHYRMGWWQEDW-UHFFFAOYSA-N
XLogP4.99
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoic acid?
The IUPAC name of 2-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoic acid (CID 15956475) is 2-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 2-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 2-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoic acid is CC(C)CCn1c(Cn2c(=O)n(Cc3ccccc3C(=O)O)c3ccccc32)nc2ccccc21.
What is the InChIKey of 2-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoic acid?
The InChIKey is JDGHYRMGWWQEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3/c1-19(2)15-16-30-23-12-6-5-11-22(23)29-26(30)18-32-25-14-8-7-13-24(25)31(28(32)35)17-20-9-3-4-10-21(20)27(33)34/h3-14,19H,15-18H2,1-2H3,(H,33,34).
What are the key properties of 2-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoic acid?
2-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoic acid has a molecular weight of 468.56 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 15956475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).