3-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]benzoic acid

C22H15N3O4 — CID 11596143

IUPAC3-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2nc(-c3ccc4c(c3)OCO4)c(-c3ccccn3)[nH]2)c1
InChIInChI=1S/C22H15N3O4/c26-22(27)15-5-3-4-14(10-15)21-24-19(20(25-21)16-6-1-2-9-23-16)13-7-8-17-18(11-13)29-12-28-17/h1-11H,12H2,(H,24,25)(H,26,27)
InChIKeyWOATYRCNXCDFRD-UHFFFAOYSA-N
MW385.38 g/mol
LogP4.23
Rot. Bonds4

About 3-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]benzoic acid

3-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]benzoic acid (PubChem CID 11596143) has the molecular formula C22H15N3O4 and a molecular weight of 385.38 g/mol. Its IUPAC name is 3-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]benzoic acid
PubChem CID11596143
Molecular FormulaC22H15N3O4
Molecular Weight385.38 g/mol
Exact Mass385.11
IUPAC Name3-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2nc(-c3ccc4c(c3)OCO4)c(-c3ccccn3)[nH]2)c1
InChIInChI=1S/C22H15N3O4/c26-22(27)15-5-3-4-14(10-15)21-24-19(20(25-21)16-6-1-2-9-23-16)13-7-8-17-18(11-13)29-12-28-17/h1-11H,12H2,(H,24,25)(H,26,27)
InChIKeyWOATYRCNXCDFRD-UHFFFAOYSA-N
XLogP4.23
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]benzoic acid?
The IUPAC name of 3-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]benzoic acid (CID 11596143) is 3-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]benzoic acid.
What is the SMILES notation for 3-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]benzoic acid?
The canonical SMILES for 3-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]benzoic acid is O=C(O)c1cccc(-c2nc(-c3ccc4c(c3)OCO4)c(-c3ccccn3)[nH]2)c1.
What is the InChIKey of 3-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]benzoic acid?
The InChIKey is WOATYRCNXCDFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O4/c26-22(27)15-5-3-4-14(10-15)21-24-19(20(25-21)16-6-1-2-9-23-16)13-7-8-17-18(11-13)29-12-28-17/h1-11H,12H2,(H,24,25)(H,26,27).
What are the key properties of 3-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]benzoic acid?
3-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]benzoic acid has a molecular weight of 385.38 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]benzoic acid is sourced from PubChem (CID 11596143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).