4-(benzimidazol-1-ylmethyl)benzoic acid

C60H48N8O8 — CID 139082410

IUPAC4-(benzimidazol-1-ylmethyl)benzoic acid
SMILESO=C(O)c1ccc(Cn2cnc3ccccc32)cc1.O=C(O)c1ccc(Cn2cnc3ccccc32)cc1.O=C(O)c1ccc(Cn2cnc3ccccc32)cc1.O=C(O)c1ccc(Cn2cnc3ccccc32)cc1
InChIInChI=1S/4C15H12N2O2/c4*18-15(19)12-7-5-11(6-8-12)9-17-10-16-13-3-1-2-4-14(13)17/h4*1-8,10H,9H2,(H,18,19)
InChIKeyJEMFZOJLUFASEI-UHFFFAOYSA-N
MW1009.09 g/mol
LogP11.13
Rot. Bonds12

About 4-(benzimidazol-1-ylmethyl)benzoic acid

4-(benzimidazol-1-ylmethyl)benzoic acid (PubChem CID 139082410) has the molecular formula C60H48N8O8 and a molecular weight of 1009.09 g/mol. Its IUPAC name is 4-(benzimidazol-1-ylmethyl)benzoic acid.

Molecular Properties

Compound Name4-(benzimidazol-1-ylmethyl)benzoic acid
PubChem CID139082410
Molecular FormulaC60H48N8O8
Molecular Weight1009.09 g/mol
Exact Mass1008.36
IUPAC Name4-(benzimidazol-1-ylmethyl)benzoic acid
SMILESO=C(O)c1ccc(Cn2cnc3ccccc32)cc1.O=C(O)c1ccc(Cn2cnc3ccccc32)cc1.O=C(O)c1ccc(Cn2cnc3ccccc32)cc1.O=C(O)c1ccc(Cn2cnc3ccccc32)cc1
InChIInChI=1S/4C15H12N2O2/c4*18-15(19)12-7-5-11(6-8-12)9-17-10-16-13-3-1-2-4-14(13)17/h4*1-8,10H,9H2,(H,18,19)
InChIKeyJEMFZOJLUFASEI-UHFFFAOYSA-N
XLogP11.13
TPSA220.48 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001009.09
LogP ≤ 511.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 4-(benzimidazol-1-ylmethyl)benzoic acid?
The IUPAC name of 4-(benzimidazol-1-ylmethyl)benzoic acid (CID 139082410) is 4-(benzimidazol-1-ylmethyl)benzoic acid.
What is the SMILES notation for 4-(benzimidazol-1-ylmethyl)benzoic acid?
The canonical SMILES for 4-(benzimidazol-1-ylmethyl)benzoic acid is O=C(O)c1ccc(Cn2cnc3ccccc32)cc1.O=C(O)c1ccc(Cn2cnc3ccccc32)cc1.O=C(O)c1ccc(Cn2cnc3ccccc32)cc1.O=C(O)c1ccc(Cn2cnc3ccccc32)cc1.
What is the InChIKey of 4-(benzimidazol-1-ylmethyl)benzoic acid?
The InChIKey is JEMFZOJLUFASEI-UHFFFAOYSA-N. The full InChI is InChI=1S/4C15H12N2O2/c4*18-15(19)12-7-5-11(6-8-12)9-17-10-16-13-3-1-2-4-14(13)17/h4*1-8,10H,9H2,(H,18,19).
What are the key properties of 4-(benzimidazol-1-ylmethyl)benzoic acid?
4-(benzimidazol-1-ylmethyl)benzoic acid has a molecular weight of 1009.09 g/mol, XLogP of 11.13, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzimidazol-1-ylmethyl)benzoic acid is sourced from PubChem (CID 139082410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).