2-[(Z)-1-chloro-2-(3,5-dimethoxyphenyl)ethenyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole

C18H14ClN3O5 — CID 9031909

IUPAC2-[(Z)-1-chloro-2-(3,5-dimethoxyphenyl)ethenyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
SMILESCOc1cc(/C=C(\Cl)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc(OC)c1
InChIInChI=1S/C18H14ClN3O5/c1-25-14-7-11(8-15(10-14)26-2)9-16(19)18-21-20-17(27-18)12-3-5-13(6-4-12)22(23)24/h3-10H,1-2H3/b16-9-
InChIKeyCATSHEMXDACCEL-SXGWCWSVSA-N
MW387.78 g/mol
LogP4.40
Rot. Bonds6

About 2-[(Z)-1-chloro-2-(3,5-dimethoxyphenyl)ethenyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole

2-[(Z)-1-chloro-2-(3,5-dimethoxyphenyl)ethenyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole (PubChem CID 9031909) has the molecular formula C18H14ClN3O5 and a molecular weight of 387.78 g/mol. Its IUPAC name is 2-[(Z)-1-chloro-2-(3,5-dimethoxyphenyl)ethenyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(Z)-1-chloro-2-(3,5-dimethoxyphenyl)ethenyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
PubChem CID9031909
Molecular FormulaC18H14ClN3O5
Molecular Weight387.78 g/mol
Exact Mass387.06
IUPAC Name2-[(Z)-1-chloro-2-(3,5-dimethoxyphenyl)ethenyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
SMILESCOc1cc(/C=C(\Cl)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc(OC)c1
InChIInChI=1S/C18H14ClN3O5/c1-25-14-7-11(8-15(10-14)26-2)9-16(19)18-21-20-17(27-18)12-3-5-13(6-4-12)22(23)24/h3-10H,1-2H3/b16-9-
InChIKeyCATSHEMXDACCEL-SXGWCWSVSA-N
XLogP4.40
TPSA100.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.78
LogP ≤ 54.40
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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Related Compounds

2-[(Z)-1-chloro-2-(4-nitrophenyl)ethenyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 9031723
2-[(Z)-1-chloro-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 9031864
2-[(Z)-1-chloro-2-(4-nitrophenyl)ethenyl]-5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazole
CID 9040318
2-[(Z)-1-chloro-2-(4-propoxyphenyl)ethenyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 9031554
5-[(Z)-1-chloro-2-(4-nitrophenyl)ethenyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 9034299
1,3-dimethoxy-5-(4-nitrophenyl)benzene
CID 101434697
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6212771
N'-hydroxy-5-(4-nitrophenyl)-1,3,4-oxadiazole-2-carboximidamide
CID 136799712
butyl 5-(4-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 2739028
2-[(3-methoxyphenyl)methylsulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 49153827
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7696989
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2,5-dimethoxybenzoate
CID 7716215

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-chloro-2-(3,5-dimethoxyphenyl)ethenyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(Z)-1-chloro-2-(3,5-dimethoxyphenyl)ethenyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole (CID 9031909) is 2-[(Z)-1-chloro-2-(3,5-dimethoxyphenyl)ethenyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(Z)-1-chloro-2-(3,5-dimethoxyphenyl)ethenyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(Z)-1-chloro-2-(3,5-dimethoxyphenyl)ethenyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole is COc1cc(/C=C(\Cl)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc(OC)c1.
What is the InChIKey of 2-[(Z)-1-chloro-2-(3,5-dimethoxyphenyl)ethenyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?
The InChIKey is CATSHEMXDACCEL-SXGWCWSVSA-N. The full InChI is InChI=1S/C18H14ClN3O5/c1-25-14-7-11(8-15(10-14)26-2)9-16(19)18-21-20-17(27-18)12-3-5-13(6-4-12)22(23)24/h3-10H,1-2H3/b16-9-.
What are the key properties of 2-[(Z)-1-chloro-2-(3,5-dimethoxyphenyl)ethenyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?
2-[(Z)-1-chloro-2-(3,5-dimethoxyphenyl)ethenyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole has a molecular weight of 387.78 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-chloro-2-(3,5-dimethoxyphenyl)ethenyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 9031909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).