4-[[5-(1,3-benzodioxol-5-ylamino)-1,3,4-oxadiazol-2-yl]methyl]phenol

C16H13N3O4 — CID 110456282

IUPAC4-[[5-(1,3-benzodioxol-5-ylamino)-1,3,4-oxadiazol-2-yl]methyl]phenol
SMILESOc1ccc(Cc2nnc(Nc3ccc4c(c3)OCO4)o2)cc1
InChIInChI=1S/C16H13N3O4/c20-12-4-1-10(2-5-12)7-15-18-19-16(23-15)17-11-3-6-13-14(8-11)22-9-21-13/h1-6,8,20H,7,9H2,(H,17,19)
InChIKeyWNLWAISKEQPAIS-UHFFFAOYSA-N
MW311.30 g/mol
LogP2.84
Rot. Bonds4

About 4-[[5-(1,3-benzodioxol-5-ylamino)-1,3,4-oxadiazol-2-yl]methyl]phenol

4-[[5-(1,3-benzodioxol-5-ylamino)-1,3,4-oxadiazol-2-yl]methyl]phenol (PubChem CID 110456282) has the molecular formula C16H13N3O4 and a molecular weight of 311.30 g/mol. Its IUPAC name is 4-[[5-(1,3-benzodioxol-5-ylamino)-1,3,4-oxadiazol-2-yl]methyl]phenol.

Molecular Properties

Compound Name4-[[5-(1,3-benzodioxol-5-ylamino)-1,3,4-oxadiazol-2-yl]methyl]phenol
PubChem CID110456282
Molecular FormulaC16H13N3O4
Molecular Weight311.30 g/mol
Exact Mass311.09
IUPAC Name4-[[5-(1,3-benzodioxol-5-ylamino)-1,3,4-oxadiazol-2-yl]methyl]phenol
SMILESOc1ccc(Cc2nnc(Nc3ccc4c(c3)OCO4)o2)cc1
InChIInChI=1S/C16H13N3O4/c20-12-4-1-10(2-5-12)7-15-18-19-16(23-15)17-11-3-6-13-14(8-11)22-9-21-13/h1-6,8,20H,7,9H2,(H,17,19)
InChIKeyWNLWAISKEQPAIS-UHFFFAOYSA-N
XLogP2.84
TPSA89.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-yl)-5-tert-butyl-1,3,4-oxadiazol-2-amine
CID 110456272
2-(1,3-benzodioxol-5-yl)-N-[5-[(4-propan-2-ylphenyl)methyl]-1,3,4-oxadiazol-2-yl]acetamide
CID 43973406
N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-2-(4-methylphenyl)acetamide
CID 16820716
N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-4-benzoylbenzamide
CID 41179053
4-[[5-(2,3,4-trifluoroanilino)-1,3,4-oxadiazol-2-yl]methyl]phenol
CID 110456393
N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 41179182
N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-2,4-dimethylbenzamide
CID 41179193
N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-4-nitrobenzamide
CID 41179036
3-(1,3-benzodioxol-5-ylamino)phenol
CID 82537338
N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-3-phenoxypropanamide
CID 41179095
1-(1,3-benzodioxol-5-yl)-3-(4-hydroxyphenyl)urea
CID 14545057
N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-3,4,5-triethoxybenzamide
CID 41179166

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(1,3-benzodioxol-5-ylamino)-1,3,4-oxadiazol-2-yl]methyl]phenol?
The IUPAC name of 4-[[5-(1,3-benzodioxol-5-ylamino)-1,3,4-oxadiazol-2-yl]methyl]phenol (CID 110456282) is 4-[[5-(1,3-benzodioxol-5-ylamino)-1,3,4-oxadiazol-2-yl]methyl]phenol.
What is the SMILES notation for 4-[[5-(1,3-benzodioxol-5-ylamino)-1,3,4-oxadiazol-2-yl]methyl]phenol?
The canonical SMILES for 4-[[5-(1,3-benzodioxol-5-ylamino)-1,3,4-oxadiazol-2-yl]methyl]phenol is Oc1ccc(Cc2nnc(Nc3ccc4c(c3)OCO4)o2)cc1.
What is the InChIKey of 4-[[5-(1,3-benzodioxol-5-ylamino)-1,3,4-oxadiazol-2-yl]methyl]phenol?
The InChIKey is WNLWAISKEQPAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4/c20-12-4-1-10(2-5-12)7-15-18-19-16(23-15)17-11-3-6-13-14(8-11)22-9-21-13/h1-6,8,20H,7,9H2,(H,17,19).
What are the key properties of 4-[[5-(1,3-benzodioxol-5-ylamino)-1,3,4-oxadiazol-2-yl]methyl]phenol?
4-[[5-(1,3-benzodioxol-5-ylamino)-1,3,4-oxadiazol-2-yl]methyl]phenol has a molecular weight of 311.30 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(1,3-benzodioxol-5-ylamino)-1,3,4-oxadiazol-2-yl]methyl]phenol is sourced from PubChem (CID 110456282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).