4-[(Z)-2-chloro-2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethenyl]-2-methoxy-6-nitrophenol

C18H14ClN3O6 — CID 135574217

IUPAC4-[(Z)-2-chloro-2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethenyl]-2-methoxy-6-nitrophenol
SMILESCOc1ccccc1-c1noc(/C(Cl)=C/c2cc(OC)c(O)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C18H14ClN3O6/c1-26-14-6-4-3-5-11(14)17-20-18(28-21-17)12(19)7-10-8-13(22(24)25)16(23)15(9-10)27-2/h3-9,23H,1-2H3/b12-7-
InChIKeyIRLCQMCLTBSBAJ-GHXNOFRVSA-N
MW403.78 g/mol
LogP4.10
Rot. Bonds6

About 4-[(Z)-2-chloro-2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethenyl]-2-methoxy-6-nitrophenol

4-[(Z)-2-chloro-2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethenyl]-2-methoxy-6-nitrophenol (PubChem CID 135574217) has the molecular formula C18H14ClN3O6 and a molecular weight of 403.78 g/mol. Its IUPAC name is 4-[(Z)-2-chloro-2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethenyl]-2-methoxy-6-nitrophenol.

Molecular Properties

Compound Name4-[(Z)-2-chloro-2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethenyl]-2-methoxy-6-nitrophenol
PubChem CID135574217
Molecular FormulaC18H14ClN3O6
Molecular Weight403.78 g/mol
Exact Mass403.06
IUPAC Name4-[(Z)-2-chloro-2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethenyl]-2-methoxy-6-nitrophenol
SMILESCOc1ccccc1-c1noc(/C(Cl)=C/c2cc(OC)c(O)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C18H14ClN3O6/c1-26-14-6-4-3-5-11(14)17-20-18(28-21-17)12(19)7-10-8-13(22(24)25)16(23)15(9-10)27-2/h3-9,23H,1-2H3/b12-7-
InChIKeyIRLCQMCLTBSBAJ-GHXNOFRVSA-N
XLogP4.10
TPSA120.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.78
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Related Compounds

4-[(Z)-2-chloro-2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethenyl]-2-methoxy-6-nitrophenolate
CID 9037027
5-[(Z)-1-chloro-2-phenylethenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 9036804
5-[(Z)-1-chloro-2-(4-chloro-3-nitrophenyl)ethenyl]-3-(2-chlorophenyl)-1,2,4-oxadiazole
CID 9039826
2-[(Z)-1-chloro-2-(4-hydroxy-3-methoxy-5-nitrophenyl)ethenyl]-3,1-benzoxazin-4-one
CID 135574151
4-[(Z)-2-chloro-2-[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethenyl]-2-nitrophenolate
CID 9041471
5-[(Z)-1-chloro-2-(3-methylphenyl)ethenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 9036931
5-[(Z)-1-chloro-2-(6-methoxynaphthalen-2-yl)ethenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 9037022
2-chloro-4-[(Z)-2-chloro-2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethenyl]-6-methoxyphenol
CID 135574251
2-methoxy-4-[(Z)-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-6-nitrophenol
CID 136781721
5-[(Z)-1-chloro-2-(3,4,5-trimethoxyphenyl)ethenyl]-3-phenyl-1,2,4-oxadiazole
CID 9038059
5-[(Z)-1-chloro-2-(4-nitrophenyl)ethenyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 9034299
5-[(4-methoxy-2-nitrophenoxy)methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 9354278

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-2-chloro-2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethenyl]-2-methoxy-6-nitrophenol?
The IUPAC name of 4-[(Z)-2-chloro-2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethenyl]-2-methoxy-6-nitrophenol (CID 135574217) is 4-[(Z)-2-chloro-2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethenyl]-2-methoxy-6-nitrophenol.
What is the SMILES notation for 4-[(Z)-2-chloro-2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethenyl]-2-methoxy-6-nitrophenol?
The canonical SMILES for 4-[(Z)-2-chloro-2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethenyl]-2-methoxy-6-nitrophenol is COc1ccccc1-c1noc(/C(Cl)=C/c2cc(OC)c(O)c([N+](=O)[O-])c2)n1.
What is the InChIKey of 4-[(Z)-2-chloro-2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethenyl]-2-methoxy-6-nitrophenol?
The InChIKey is IRLCQMCLTBSBAJ-GHXNOFRVSA-N. The full InChI is InChI=1S/C18H14ClN3O6/c1-26-14-6-4-3-5-11(14)17-20-18(28-21-17)12(19)7-10-8-13(22(24)25)16(23)15(9-10)27-2/h3-9,23H,1-2H3/b12-7-.
What are the key properties of 4-[(Z)-2-chloro-2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethenyl]-2-methoxy-6-nitrophenol?
4-[(Z)-2-chloro-2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethenyl]-2-methoxy-6-nitrophenol has a molecular weight of 403.78 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-2-chloro-2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethenyl]-2-methoxy-6-nitrophenol is sourced from PubChem (CID 135574217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).