3-(5-chloro-2-methoxyphenyl)-5-[3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1,2,4-oxadiazole

C23H18ClN3O5 — CID 19332577

IUPAC3-(5-chloro-2-methoxyphenyl)-5-[3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1,2,4-oxadiazole
SMILESCOc1ccc(Cl)cc1-c1noc(-c2cccc(COc3ccc([N+](=O)[O-])c(C)c3)c2)n1
InChIInChI=1S/C23H18ClN3O5/c1-14-10-18(7-8-20(14)27(28)29)31-13-15-4-3-5-16(11-15)23-25-22(26-32-23)19-12-17(24)6-9-21(19)30-2/h3-12H,13H2,1-2H3
InChIKeyIHGVFQRFWXBYSF-UHFFFAOYSA-N
MW451.87 g/mol
LogP5.86
Rot. Bonds7

About 3-(5-chloro-2-methoxyphenyl)-5-[3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1,2,4-oxadiazole

3-(5-chloro-2-methoxyphenyl)-5-[3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1,2,4-oxadiazole (PubChem CID 19332577) has the molecular formula C23H18ClN3O5 and a molecular weight of 451.87 g/mol. Its IUPAC name is 3-(5-chloro-2-methoxyphenyl)-5-[3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(5-chloro-2-methoxyphenyl)-5-[3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1,2,4-oxadiazole
PubChem CID19332577
Molecular FormulaC23H18ClN3O5
Molecular Weight451.87 g/mol
Exact Mass451.09
IUPAC Name3-(5-chloro-2-methoxyphenyl)-5-[3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1,2,4-oxadiazole
SMILESCOc1ccc(Cl)cc1-c1noc(-c2cccc(COc3ccc([N+](=O)[O-])c(C)c3)c2)n1
InChIInChI=1S/C23H18ClN3O5/c1-14-10-18(7-8-20(14)27(28)29)31-13-15-4-3-5-16(11-15)23-25-22(26-32-23)19-12-17(24)6-9-21(19)30-2/h3-12H,13H2,1-2H3
InChIKeyIHGVFQRFWXBYSF-UHFFFAOYSA-N
XLogP5.86
TPSA100.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.87
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methoxyphenyl)-5-[3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(5-chloro-2-methoxyphenyl)-5-[3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1,2,4-oxadiazole (CID 19332577) is 3-(5-chloro-2-methoxyphenyl)-5-[3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(5-chloro-2-methoxyphenyl)-5-[3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(5-chloro-2-methoxyphenyl)-5-[3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1,2,4-oxadiazole is COc1ccc(Cl)cc1-c1noc(-c2cccc(COc3ccc([N+](=O)[O-])c(C)c3)c2)n1.
What is the InChIKey of 3-(5-chloro-2-methoxyphenyl)-5-[3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1,2,4-oxadiazole?
The InChIKey is IHGVFQRFWXBYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O5/c1-14-10-18(7-8-20(14)27(28)29)31-13-15-4-3-5-16(11-15)23-25-22(26-32-23)19-12-17(24)6-9-21(19)30-2/h3-12H,13H2,1-2H3.
What are the key properties of 3-(5-chloro-2-methoxyphenyl)-5-[3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1,2,4-oxadiazole?
3-(5-chloro-2-methoxyphenyl)-5-[3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1,2,4-oxadiazole has a molecular weight of 451.87 g/mol, XLogP of 5.86, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methoxyphenyl)-5-[3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 19332577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).