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

C23H18N2O5 — CID 101241659

IUPAC4-[5-(1,3-benzodioxol-5-yl)-4-benzyl-5H-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(C2=NOC(c3ccc4c(c3)OCO4)N2Cc2ccccc2)cc1
InChIInChI=1S/C23H18N2O5/c26-23(27)17-8-6-16(7-9-17)21-24-30-22(25(21)13-15-4-2-1-3-5-15)18-10-11-19-20(12-18)29-14-28-19/h1-12,22H,13-14H2,(H,26,27)
InChIKeyWZARETHDPJJWNM-UHFFFAOYSA-N
MW402.41 g/mol
LogP4.01
Rot. Bonds5

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

4-[5-(1,3-benzodioxol-5-yl)-4-benzyl-5H-1,2,4-oxadiazol-3-yl]benzoic acid (PubChem CID 101241659) has the molecular formula C23H18N2O5 and a molecular weight of 402.41 g/mol. Its IUPAC name is 4-[5-(1,3-benzodioxol-5-yl)-4-benzyl-5H-1,2,4-oxadiazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(1,3-benzodioxol-5-yl)-4-benzyl-5H-1,2,4-oxadiazol-3-yl]benzoic acid
PubChem CID101241659
Molecular FormulaC23H18N2O5
Molecular Weight402.41 g/mol
Exact Mass402.12
IUPAC Name4-[5-(1,3-benzodioxol-5-yl)-4-benzyl-5H-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(C2=NOC(c3ccc4c(c3)OCO4)N2Cc2ccccc2)cc1
InChIInChI=1S/C23H18N2O5/c26-23(27)17-8-6-16(7-9-17)21-24-30-22(25(21)13-15-4-2-1-3-5-15)18-10-11-19-20(12-18)29-14-28-19/h1-12,22H,13-14H2,(H,26,27)
InChIKeyWZARETHDPJJWNM-UHFFFAOYSA-N
XLogP4.01
TPSA80.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[5-(1,3-benzodioxol-5-yl)-4-benzyl-5H-1,2,4-oxadiazol-3-yl]benzoic acid with MolForge

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Related Compounds

4-[1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-3-(4-methylphenyl)-5-oxo-2H-pyrrol-2-yl]benzoic acid
CID 50774213
1,3-benzodioxole-5-carboxamide;benzoic acid
CID 175362662
1,3-benzodioxol-5-yl-(4-benzylpiperazin-1-yl)methanone
CID 803605
tert-butyl (2R,3S)-3-(1,3-benzodioxol-5-yl)-1-benzylaziridine-2-carboxylate
CID 11187318
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CID 10551317
[(2R)-2-(1,3-benzodioxol-5-yl)-1,3-thiazolidin-3-yl]-phenylmethanone
CID 815703
N-(1,3-benzodioxol-5-yl)-4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]benzamide
CID 1142825
4-[4-(4-methylphenyl)-5-phenyl-5H-1,2,4-oxadiazol-3-yl]benzoic acid
CID 101241650
4-(1,3-benzodioxol-5-yl)-1-benzyl-2,3-dihydropyrrole
CID 10945800
3-(1,3-benzodioxol-5-yl)-1-benzyl-5-(4-methoxyphenyl)piperidin-4-one
CID 18735551
methyl (2S)-1-benzyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
CID 138725405
1,3-benzodioxol-5-yl-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 72881423

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1,3-benzodioxol-5-yl)-4-benzyl-5H-1,2,4-oxadiazol-3-yl]benzoic acid?
The IUPAC name of 4-[5-(1,3-benzodioxol-5-yl)-4-benzyl-5H-1,2,4-oxadiazol-3-yl]benzoic acid (CID 101241659) is 4-[5-(1,3-benzodioxol-5-yl)-4-benzyl-5H-1,2,4-oxadiazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[5-(1,3-benzodioxol-5-yl)-4-benzyl-5H-1,2,4-oxadiazol-3-yl]benzoic acid?
The canonical SMILES for 4-[5-(1,3-benzodioxol-5-yl)-4-benzyl-5H-1,2,4-oxadiazol-3-yl]benzoic acid is O=C(O)c1ccc(C2=NOC(c3ccc4c(c3)OCO4)N2Cc2ccccc2)cc1.
What is the InChIKey of 4-[5-(1,3-benzodioxol-5-yl)-4-benzyl-5H-1,2,4-oxadiazol-3-yl]benzoic acid?
The InChIKey is WZARETHDPJJWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O5/c26-23(27)17-8-6-16(7-9-17)21-24-30-22(25(21)13-15-4-2-1-3-5-15)18-10-11-19-20(12-18)29-14-28-19/h1-12,22H,13-14H2,(H,26,27).
What are the key properties of 4-[5-(1,3-benzodioxol-5-yl)-4-benzyl-5H-1,2,4-oxadiazol-3-yl]benzoic acid?
4-[5-(1,3-benzodioxol-5-yl)-4-benzyl-5H-1,2,4-oxadiazol-3-yl]benzoic acid has a molecular weight of 402.41 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1,3-benzodioxol-5-yl)-4-benzyl-5H-1,2,4-oxadiazol-3-yl]benzoic acid is sourced from PubChem (CID 101241659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).