ethyl 3-[3-chloro-5-hydroxy-4-[(4-methoxyphenyl)methoxy]phenyl]-1,2,4-oxadiazole-5-carboxylate

C19H17ClN2O6 — CID 144592491

IUPACethyl 3-[3-chloro-5-hydroxy-4-[(4-methoxyphenyl)methoxy]phenyl]-1,2,4-oxadiazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2cc(O)c(OCc3ccc(OC)cc3)c(Cl)c2)no1
InChIInChI=1S/C19H17ClN2O6/c1-3-26-19(24)18-21-17(22-28-18)12-8-14(20)16(15(23)9-12)27-10-11-4-6-13(25-2)7-5-11/h4-9,23H,3,10H2,1-2H3
InChIKeyFHNUHGUFYTYOHG-UHFFFAOYSA-N
MW404.81 g/mol
LogP3.86
Rot. Bonds7

About ethyl 3-[3-chloro-5-hydroxy-4-[(4-methoxyphenyl)methoxy]phenyl]-1,2,4-oxadiazole-5-carboxylate

ethyl 3-[3-chloro-5-hydroxy-4-[(4-methoxyphenyl)methoxy]phenyl]-1,2,4-oxadiazole-5-carboxylate (PubChem CID 144592491) has the molecular formula C19H17ClN2O6 and a molecular weight of 404.81 g/mol. Its IUPAC name is ethyl 3-[3-chloro-5-hydroxy-4-[(4-methoxyphenyl)methoxy]phenyl]-1,2,4-oxadiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[3-chloro-5-hydroxy-4-[(4-methoxyphenyl)methoxy]phenyl]-1,2,4-oxadiazole-5-carboxylate
PubChem CID144592491
Molecular FormulaC19H17ClN2O6
Molecular Weight404.81 g/mol
Exact Mass404.08
IUPAC Nameethyl 3-[3-chloro-5-hydroxy-4-[(4-methoxyphenyl)methoxy]phenyl]-1,2,4-oxadiazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2cc(O)c(OCc3ccc(OC)cc3)c(Cl)c2)no1
InChIInChI=1S/C19H17ClN2O6/c1-3-26-19(24)18-21-17(22-28-18)12-8-14(20)16(15(23)9-12)27-10-11-4-6-13(25-2)7-5-11/h4-9,23H,3,10H2,1-2H3
InChIKeyFHNUHGUFYTYOHG-UHFFFAOYSA-N
XLogP3.86
TPSA103.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.81
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-chloro-5-hydroxy-4-[(4-methoxyphenyl)methoxy]phenyl]-1,2,4-oxadiazole-5-carboxylate?
The IUPAC name of ethyl 3-[3-chloro-5-hydroxy-4-[(4-methoxyphenyl)methoxy]phenyl]-1,2,4-oxadiazole-5-carboxylate (CID 144592491) is ethyl 3-[3-chloro-5-hydroxy-4-[(4-methoxyphenyl)methoxy]phenyl]-1,2,4-oxadiazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[3-chloro-5-hydroxy-4-[(4-methoxyphenyl)methoxy]phenyl]-1,2,4-oxadiazole-5-carboxylate?
The canonical SMILES for ethyl 3-[3-chloro-5-hydroxy-4-[(4-methoxyphenyl)methoxy]phenyl]-1,2,4-oxadiazole-5-carboxylate is CCOC(=O)c1nc(-c2cc(O)c(OCc3ccc(OC)cc3)c(Cl)c2)no1.
What is the InChIKey of ethyl 3-[3-chloro-5-hydroxy-4-[(4-methoxyphenyl)methoxy]phenyl]-1,2,4-oxadiazole-5-carboxylate?
The InChIKey is FHNUHGUFYTYOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O6/c1-3-26-19(24)18-21-17(22-28-18)12-8-14(20)16(15(23)9-12)27-10-11-4-6-13(25-2)7-5-11/h4-9,23H,3,10H2,1-2H3.
What are the key properties of ethyl 3-[3-chloro-5-hydroxy-4-[(4-methoxyphenyl)methoxy]phenyl]-1,2,4-oxadiazole-5-carboxylate?
ethyl 3-[3-chloro-5-hydroxy-4-[(4-methoxyphenyl)methoxy]phenyl]-1,2,4-oxadiazole-5-carboxylate has a molecular weight of 404.81 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-chloro-5-hydroxy-4-[(4-methoxyphenyl)methoxy]phenyl]-1,2,4-oxadiazole-5-carboxylate is sourced from PubChem (CID 144592491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).