2,3,4,5-tetrakis(1H-imidazol-2-yl)benzoic acid

C19H14N8O2 — CID 141420326

IUPAC2,3,4,5-tetrakis(1H-imidazol-2-yl)benzoic acid
SMILESO=C(O)c1cc(-c2ncc[nH]2)c(-c2ncc[nH]2)c(-c2ncc[nH]2)c1-c1ncc[nH]1
InChIInChI=1S/C19H14N8O2/c28-19(29)11-9-10(15-20-1-2-21-15)12(16-22-3-4-23-16)14(18-26-7-8-27-18)13(11)17-24-5-6-25-17/h1-9H,(H,20,21)(H,22,23)(H,24,25)(H,26,27)(H,28,29)
InChIKeyJPQFVVBMAPQTPF-UHFFFAOYSA-N
MW386.38 g/mol
LogP2.95
Rot. Bonds5

About 2,3,4,5-tetrakis(1H-imidazol-2-yl)benzoic acid

2,3,4,5-tetrakis(1H-imidazol-2-yl)benzoic acid (PubChem CID 141420326) has the molecular formula C19H14N8O2 and a molecular weight of 386.38 g/mol. Its IUPAC name is 2,3,4,5-tetrakis(1H-imidazol-2-yl)benzoic acid.

Molecular Properties

Compound Name2,3,4,5-tetrakis(1H-imidazol-2-yl)benzoic acid
PubChem CID141420326
Molecular FormulaC19H14N8O2
Molecular Weight386.38 g/mol
Exact Mass386.12
IUPAC Name2,3,4,5-tetrakis(1H-imidazol-2-yl)benzoic acid
SMILESO=C(O)c1cc(-c2ncc[nH]2)c(-c2ncc[nH]2)c(-c2ncc[nH]2)c1-c1ncc[nH]1
InChIInChI=1S/C19H14N8O2/c28-19(29)11-9-10(15-20-1-2-21-15)12(16-22-3-4-23-16)14(18-26-7-8-27-18)13(11)17-24-5-6-25-17/h1-9H,(H,20,21)(H,22,23)(H,24,25)(H,26,27)(H,28,29)
InChIKeyJPQFVVBMAPQTPF-UHFFFAOYSA-N
XLogP2.95
TPSA152.02 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.38
LogP ≤ 52.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrakis(1H-imidazol-2-yl)benzoic acid?
The IUPAC name of 2,3,4,5-tetrakis(1H-imidazol-2-yl)benzoic acid (CID 141420326) is 2,3,4,5-tetrakis(1H-imidazol-2-yl)benzoic acid.
What is the SMILES notation for 2,3,4,5-tetrakis(1H-imidazol-2-yl)benzoic acid?
The canonical SMILES for 2,3,4,5-tetrakis(1H-imidazol-2-yl)benzoic acid is O=C(O)c1cc(-c2ncc[nH]2)c(-c2ncc[nH]2)c(-c2ncc[nH]2)c1-c1ncc[nH]1.
What is the InChIKey of 2,3,4,5-tetrakis(1H-imidazol-2-yl)benzoic acid?
The InChIKey is JPQFVVBMAPQTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N8O2/c28-19(29)11-9-10(15-20-1-2-21-15)12(16-22-3-4-23-16)14(18-26-7-8-27-18)13(11)17-24-5-6-25-17/h1-9H,(H,20,21)(H,22,23)(H,24,25)(H,26,27)(H,28,29).
What are the key properties of 2,3,4,5-tetrakis(1H-imidazol-2-yl)benzoic acid?
2,3,4,5-tetrakis(1H-imidazol-2-yl)benzoic acid has a molecular weight of 386.38 g/mol, XLogP of 2.95, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrakis(1H-imidazol-2-yl)benzoic acid is sourced from PubChem (CID 141420326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).