3-[1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]triazol-4-yl]benzoic acid

C23H17N3O4 — CID 156834075

IUPAC3-[1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]triazol-4-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cn(-c3ccc(-c4ccc5c(c4)OCCO5)cc3)nn2)c1
InChIInChI=1S/C23H17N3O4/c27-23(28)18-3-1-2-17(12-18)20-14-26(25-24-20)19-7-4-15(5-8-19)16-6-9-21-22(13-16)30-11-10-29-21/h1-9,12-14H,10-11H2,(H,27,28)
InChIKeyWEYBKUJHNIGCDR-UHFFFAOYSA-N
MW399.41 g/mol
LogP4.07
Rot. Bonds4

About 3-[1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]triazol-4-yl]benzoic acid

3-[1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]triazol-4-yl]benzoic acid (PubChem CID 156834075) has the molecular formula C23H17N3O4 and a molecular weight of 399.41 g/mol. Its IUPAC name is 3-[1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]triazol-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]triazol-4-yl]benzoic acid
PubChem CID156834075
Molecular FormulaC23H17N3O4
Molecular Weight399.41 g/mol
Exact Mass399.12
IUPAC Name3-[1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]triazol-4-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cn(-c3ccc(-c4ccc5c(c4)OCCO5)cc3)nn2)c1
InChIInChI=1S/C23H17N3O4/c27-23(28)18-3-1-2-17(12-18)20-14-26(25-24-20)19-7-4-15(5-8-19)16-6-9-21-22(13-16)30-11-10-29-21/h1-9,12-14H,10-11H2,(H,27,28)
InChIKeyWEYBKUJHNIGCDR-UHFFFAOYSA-N
XLogP4.07
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]triazol-4-yl]benzoic acid?
The IUPAC name of 3-[1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]triazol-4-yl]benzoic acid (CID 156834075) is 3-[1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]triazol-4-yl]benzoic acid.
What is the SMILES notation for 3-[1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]triazol-4-yl]benzoic acid?
The canonical SMILES for 3-[1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]triazol-4-yl]benzoic acid is O=C(O)c1cccc(-c2cn(-c3ccc(-c4ccc5c(c4)OCCO5)cc3)nn2)c1.
What is the InChIKey of 3-[1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]triazol-4-yl]benzoic acid?
The InChIKey is WEYBKUJHNIGCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O4/c27-23(28)18-3-1-2-17(12-18)20-14-26(25-24-20)19-7-4-15(5-8-19)16-6-9-21-22(13-16)30-11-10-29-21/h1-9,12-14H,10-11H2,(H,27,28).
What are the key properties of 3-[1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]triazol-4-yl]benzoic acid?
3-[1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]triazol-4-yl]benzoic acid has a molecular weight of 399.41 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]triazol-4-yl]benzoic acid is sourced from PubChem (CID 156834075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).