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

C19H18N2O4 — CID 47009407

IUPAC1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-(hydroxymethyl)benzoate
SMILESCc1ccc(-c2nnc(C(C)OC(=O)c3ccc(CO)cc3)o2)cc1
InChIInChI=1S/C19H18N2O4/c1-12-3-7-15(8-4-12)18-21-20-17(25-18)13(2)24-19(23)16-9-5-14(11-22)6-10-16/h3-10,13,22H,11H2,1-2H3
InChIKeyDTHWHXFWAIQFLQ-UHFFFAOYSA-N
MW338.36 g/mol
LogP3.46
Rot. Bonds5

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

1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-(hydroxymethyl)benzoate (PubChem CID 47009407) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-(hydroxymethyl)benzoate.

Molecular Properties

Compound Name1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-(hydroxymethyl)benzoate
PubChem CID47009407
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-(hydroxymethyl)benzoate
SMILESCc1ccc(-c2nnc(C(C)OC(=O)c3ccc(CO)cc3)o2)cc1
InChIInChI=1S/C19H18N2O4/c1-12-3-7-15(8-4-12)18-21-20-17(25-18)13(2)24-19(23)16-9-5-14(11-22)6-10-16/h3-10,13,22H,11H2,1-2H3
InChIKeyDTHWHXFWAIQFLQ-UHFFFAOYSA-N
XLogP3.46
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-(hydroxymethyl)benzoate
CID 8845492
[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-chlorobenzoate
CID 9413145
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 46543531
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-nitrobenzoate
CID 9414989
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl furan-3-carboxylate
CID 46648531
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] naphthalene-2-carboxylate
CID 9416628
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 4-(methoxymethyl)benzoate
CID 7627264
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-(propan-2-yloxymethyl)benzoate
CID 8644461
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 55390571
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-bromobenzoate
CID 9416207
[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-propan-2-ylbenzoate
CID 9417146
1-O-ethyl 4-O-[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-but-2-enedioate
CID 9415984

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-(hydroxymethyl)benzoate?
The IUPAC name of 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-(hydroxymethyl)benzoate (CID 47009407) is 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-(hydroxymethyl)benzoate.
What is the SMILES notation for 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-(hydroxymethyl)benzoate?
The canonical SMILES for 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-(hydroxymethyl)benzoate is Cc1ccc(-c2nnc(C(C)OC(=O)c3ccc(CO)cc3)o2)cc1.
What is the InChIKey of 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-(hydroxymethyl)benzoate?
The InChIKey is DTHWHXFWAIQFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-12-3-7-15(8-4-12)18-21-20-17(25-18)13(2)24-19(23)16-9-5-14(11-22)6-10-16/h3-10,13,22H,11H2,1-2H3.
What are the key properties of 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-(hydroxymethyl)benzoate?
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-(hydroxymethyl)benzoate has a molecular weight of 338.36 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-(hydroxymethyl)benzoate is sourced from PubChem (CID 47009407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).