[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl 3-(phenoxymethyl)furan-2-carboxylate

C22H18N2O5 — CID 34218893

IUPAC[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl 3-(phenoxymethyl)furan-2-carboxylate
SMILESCc1ccc(-c2nc(COC(=O)c3occc3COc3ccccc3)no2)cc1
InChIInChI=1S/C22H18N2O5/c1-15-7-9-16(10-8-15)21-23-19(24-29-21)14-28-22(25)20-17(11-12-26-20)13-27-18-5-3-2-4-6-18/h2-12H,13-14H2,1H3
InChIKeyYBSBPYBKIFACQY-UHFFFAOYSA-N
MW390.40 g/mol
LogP4.57
Rot. Bonds7

About [5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl 3-(phenoxymethyl)furan-2-carboxylate

[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl 3-(phenoxymethyl)furan-2-carboxylate (PubChem CID 34218893) has the molecular formula C22H18N2O5 and a molecular weight of 390.40 g/mol. Its IUPAC name is [5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl 3-(phenoxymethyl)furan-2-carboxylate.

Molecular Properties

Compound Name[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl 3-(phenoxymethyl)furan-2-carboxylate
PubChem CID34218893
Molecular FormulaC22H18N2O5
Molecular Weight390.40 g/mol
Exact Mass390.12
IUPAC Name[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl 3-(phenoxymethyl)furan-2-carboxylate
SMILESCc1ccc(-c2nc(COC(=O)c3occc3COc3ccccc3)no2)cc1
InChIInChI=1S/C22H18N2O5/c1-15-7-9-16(10-8-15)21-23-19(24-29-21)14-28-22(25)20-17(11-12-26-20)13-27-18-5-3-2-4-6-18/h2-12H,13-14H2,1H3
InChIKeyYBSBPYBKIFACQY-UHFFFAOYSA-N
XLogP4.57
TPSA87.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl 3-methylfuran-2-carboxylate
CID 30658249
3-[(3-methylphenoxy)methyl]-5-phenyl-1,2,4-oxadiazole
CID 23205015
N-methyl-N-[2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]-2-phenoxyacetamide
CID 53055635
[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl 9-oxofluorene-2-carboxylate
CID 24669546
2-methyl-5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]phenol
CID 63844897
3-[(4-methoxyphenoxy)methyl]-5-phenyl-1,2,4-oxadiazole
CID 42692255
3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]phenol
CID 63844357
5-(4-methylphenyl)-3-[4-[(2-methylphenyl)methoxy]phenyl]-1,2,4-oxadiazole
CID 46044094
2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]aniline
CID 61026773
[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 31434620
N-ethoxy-3-(phenoxymethyl)furan-2-carboxamide
CID 30690709
2-bromo-5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]phenol
CID 104937955

Frequently Asked Questions

What is the IUPAC name of [5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl 3-(phenoxymethyl)furan-2-carboxylate?
The IUPAC name of [5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl 3-(phenoxymethyl)furan-2-carboxylate (CID 34218893) is [5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl 3-(phenoxymethyl)furan-2-carboxylate.
What is the SMILES notation for [5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl 3-(phenoxymethyl)furan-2-carboxylate?
The canonical SMILES for [5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl 3-(phenoxymethyl)furan-2-carboxylate is Cc1ccc(-c2nc(COC(=O)c3occc3COc3ccccc3)no2)cc1.
What is the InChIKey of [5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl 3-(phenoxymethyl)furan-2-carboxylate?
The InChIKey is YBSBPYBKIFACQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O5/c1-15-7-9-16(10-8-15)21-23-19(24-29-21)14-28-22(25)20-17(11-12-26-20)13-27-18-5-3-2-4-6-18/h2-12H,13-14H2,1H3.
What are the key properties of [5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl 3-(phenoxymethyl)furan-2-carboxylate?
[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl 3-(phenoxymethyl)furan-2-carboxylate has a molecular weight of 390.40 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl 3-(phenoxymethyl)furan-2-carboxylate is sourced from PubChem (CID 34218893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).