[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(hydroxymethyl)benzoate

C18H16N2O4 — CID 8845155

IUPAC[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(hydroxymethyl)benzoate
SMILESCc1cccc(-c2nnc(COC(=O)c3ccc(CO)cc3)o2)c1
InChIInChI=1S/C18H16N2O4/c1-12-3-2-4-15(9-12)17-20-19-16(24-17)11-23-18(22)14-7-5-13(10-21)6-8-14/h2-9,21H,10-11H2,1H3
InChIKeyBBPPPWMFIQTGEB-UHFFFAOYSA-N
MW324.34 g/mol
LogP2.89
Rot. Bonds5

About [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(hydroxymethyl)benzoate

[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(hydroxymethyl)benzoate (PubChem CID 8845155) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(hydroxymethyl)benzoate.

Molecular Properties

Compound Name[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(hydroxymethyl)benzoate
PubChem CID8845155
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(hydroxymethyl)benzoate
SMILESCc1cccc(-c2nnc(COC(=O)c3ccc(CO)cc3)o2)c1
InChIInChI=1S/C18H16N2O4/c1-12-3-2-4-15(9-12)17-20-19-16(24-17)11-23-18(22)14-7-5-13(10-21)6-8-14/h2-9,21H,10-11H2,1H3
InChIKeyBBPPPWMFIQTGEB-UHFFFAOYSA-N
XLogP2.89
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-cyanobenzoate
CID 9201836
[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-acetamidobenzoate
CID 9015747
[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 9491145
[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 2,4-dichloro-5-fluorobenzoate
CID 8627067
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(propan-2-yloxymethyl)benzoate
CID 8985549
[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 2-methylsulfanylpyridine-3-carboxylate
CID 9343649
[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 1-methylindole-2-carboxylate
CID 166189516
[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-methylbenzoate
CID 7971468
[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 9340866
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,4,6-trimethylbenzoate
CID 7472802
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-bromo-4-methoxybenzoate
CID 8875963
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-bromobenzoate
CID 2642860

Frequently Asked Questions

What is the IUPAC name of [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(hydroxymethyl)benzoate?
The IUPAC name of [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(hydroxymethyl)benzoate (CID 8845155) is [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(hydroxymethyl)benzoate.
What is the SMILES notation for [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(hydroxymethyl)benzoate?
The canonical SMILES for [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(hydroxymethyl)benzoate is Cc1cccc(-c2nnc(COC(=O)c3ccc(CO)cc3)o2)c1.
What is the InChIKey of [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(hydroxymethyl)benzoate?
The InChIKey is BBPPPWMFIQTGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4/c1-12-3-2-4-15(9-12)17-20-19-16(24-17)11-23-18(22)14-7-5-13(10-21)6-8-14/h2-9,21H,10-11H2,1H3.
What are the key properties of [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(hydroxymethyl)benzoate?
[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(hydroxymethyl)benzoate has a molecular weight of 324.34 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(hydroxymethyl)benzoate is sourced from PubChem (CID 8845155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).