methyl 3-[3-[4-(2-hydroxyethyl)phenyl]-1,2,4-oxadiazol-5-yl]benzoate

C18H16N2O4 — CID 130232199

IUPACmethyl 3-[3-[4-(2-hydroxyethyl)phenyl]-1,2,4-oxadiazol-5-yl]benzoate
SMILESCOC(=O)c1cccc(-c2nc(-c3ccc(CCO)cc3)no2)c1
InChIInChI=1S/C18H16N2O4/c1-23-18(22)15-4-2-3-14(11-15)17-19-16(20-24-17)13-7-5-12(6-8-13)9-10-21/h2-8,11,21H,9-10H2,1H3
InChIKeyPNTLVWZAJSAEQU-UHFFFAOYSA-N
MW324.34 g/mol
LogP2.72
Rot. Bonds5

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

methyl 3-[3-[4-(2-hydroxyethyl)phenyl]-1,2,4-oxadiazol-5-yl]benzoate (PubChem CID 130232199) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is methyl 3-[3-[4-(2-hydroxyethyl)phenyl]-1,2,4-oxadiazol-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-[4-(2-hydroxyethyl)phenyl]-1,2,4-oxadiazol-5-yl]benzoate
PubChem CID130232199
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Namemethyl 3-[3-[4-(2-hydroxyethyl)phenyl]-1,2,4-oxadiazol-5-yl]benzoate
SMILESCOC(=O)c1cccc(-c2nc(-c3ccc(CCO)cc3)no2)c1
InChIInChI=1S/C18H16N2O4/c1-23-18(22)15-4-2-3-14(11-15)17-19-16(20-24-17)13-7-5-12(6-8-13)9-10-21/h2-8,11,21H,9-10H2,1H3
InChIKeyPNTLVWZAJSAEQU-UHFFFAOYSA-N
XLogP2.72
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 ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-(5-naphthalen-2-yl-1,2,4-oxadiazol-3-yl)benzoate
CID 176895766
methyl 4-[5-(3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]benzoate
CID 75456998
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 44621438
N-[(4-methoxyphenyl)methyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide
CID 20973291
N-(2-phenylethyl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide
CID 20973301
methyl 4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]benzoate
CID 6461496
3-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N-(2,2-dimethylpropyl)-N-methylbenzamide
CID 120892501
methyl 8-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]naphthalene-2-carboxylate
CID 58553629
3-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N,N-dipropylbenzamide;hydrochloride
CID 120892680
N-(2-methoxyphenyl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide
CID 50828728
methyl 3-pyrimidin-2-ylbenzoate
CID 69487031
methyl 3-[3-[4-[(4-benzyl-2,5-dimethylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]benzoate
CID 59945636

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[4-(2-hydroxyethyl)phenyl]-1,2,4-oxadiazol-5-yl]benzoate?
The IUPAC name of methyl 3-[3-[4-(2-hydroxyethyl)phenyl]-1,2,4-oxadiazol-5-yl]benzoate (CID 130232199) is methyl 3-[3-[4-(2-hydroxyethyl)phenyl]-1,2,4-oxadiazol-5-yl]benzoate.
What is the SMILES notation for methyl 3-[3-[4-(2-hydroxyethyl)phenyl]-1,2,4-oxadiazol-5-yl]benzoate?
The canonical SMILES for methyl 3-[3-[4-(2-hydroxyethyl)phenyl]-1,2,4-oxadiazol-5-yl]benzoate is COC(=O)c1cccc(-c2nc(-c3ccc(CCO)cc3)no2)c1.
What is the InChIKey of methyl 3-[3-[4-(2-hydroxyethyl)phenyl]-1,2,4-oxadiazol-5-yl]benzoate?
The InChIKey is PNTLVWZAJSAEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4/c1-23-18(22)15-4-2-3-14(11-15)17-19-16(20-24-17)13-7-5-12(6-8-13)9-10-21/h2-8,11,21H,9-10H2,1H3.
What are the key properties of methyl 3-[3-[4-(2-hydroxyethyl)phenyl]-1,2,4-oxadiazol-5-yl]benzoate?
methyl 3-[3-[4-(2-hydroxyethyl)phenyl]-1,2,4-oxadiazol-5-yl]benzoate has a molecular weight of 324.34 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[4-(2-hydroxyethyl)phenyl]-1,2,4-oxadiazol-5-yl]benzoate is sourced from PubChem (CID 130232199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).