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

C18H14ClN3O5 — CID 9034299

IUPAC5-[(Z)-1-chloro-2-(4-nitrophenyl)ethenyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(/C(Cl)=C/c3ccc([N+](=O)[O-])cc3)n2)cc1OC
InChIInChI=1S/C18H14ClN3O5/c1-25-15-8-5-12(10-16(15)26-2)17-20-18(27-21-17)14(19)9-11-3-6-13(7-4-11)22(23)24/h3-10H,1-2H3/b14-9-
InChIKeyNGKBWICVYQLICB-ZROIWOOFSA-N
MW387.78 g/mol
LogP4.40
Rot. Bonds6

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

5-[(Z)-1-chloro-2-(4-nitrophenyl)ethenyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole (PubChem CID 9034299) has the molecular formula C18H14ClN3O5 and a molecular weight of 387.78 g/mol. Its IUPAC name is 5-[(Z)-1-chloro-2-(4-nitrophenyl)ethenyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(Z)-1-chloro-2-(4-nitrophenyl)ethenyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
PubChem CID9034299
Molecular FormulaC18H14ClN3O5
Molecular Weight387.78 g/mol
Exact Mass387.06
IUPAC Name5-[(Z)-1-chloro-2-(4-nitrophenyl)ethenyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(/C(Cl)=C/c3ccc([N+](=O)[O-])cc3)n2)cc1OC
InChIInChI=1S/C18H14ClN3O5/c1-25-15-8-5-12(10-16(15)26-2)17-20-18(27-21-17)14(19)9-11-3-6-13(7-4-11)22(23)24/h3-10H,1-2H3/b14-9-
InChIKeyNGKBWICVYQLICB-ZROIWOOFSA-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(Z)-1-chloro-2-(4-fluorophenyl)ethenyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 9034304
5-[(Z)-1-chloro-2-(4-methylsulfanylphenyl)ethenyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 9034334
N-[2-[(2-chloro-4-nitrobenzoyl)amino]ethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17083976
5-[(Z)-1-chloro-2-(3-nitrophenyl)ethenyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole
CID 9039262
5-[(Z)-1-chloro-2-(4-methylphenyl)ethenyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 9041756
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-[4-[(Z)-2-chloro-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethenyl]phenoxy]acetate
CID 9035664
5-[(Z)-1-chloro-2-(4-methoxyphenyl)ethenyl]-3-(3-chlorophenyl)-1,2,4-oxadiazole
CID 9041072
2-[(Z)-1-chloro-2-(3,5-dimethoxyphenyl)ethenyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 9031909
5-[(Z)-1-chloro-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 9041813
(E)-3-(3,4-dimethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 695712

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-1-chloro-2-(4-nitrophenyl)ethenyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(Z)-1-chloro-2-(4-nitrophenyl)ethenyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole (CID 9034299) is 5-[(Z)-1-chloro-2-(4-nitrophenyl)ethenyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(Z)-1-chloro-2-(4-nitrophenyl)ethenyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(Z)-1-chloro-2-(4-nitrophenyl)ethenyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole is COc1ccc(-c2noc(/C(Cl)=C/c3ccc([N+](=O)[O-])cc3)n2)cc1OC.
What is the InChIKey of 5-[(Z)-1-chloro-2-(4-nitrophenyl)ethenyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is NGKBWICVYQLICB-ZROIWOOFSA-N. The full InChI is InChI=1S/C18H14ClN3O5/c1-25-15-8-5-12(10-16(15)26-2)17-20-18(27-21-17)14(19)9-11-3-6-13(7-4-11)22(23)24/h3-10H,1-2H3/b14-9-.
What are the key properties of 5-[(Z)-1-chloro-2-(4-nitrophenyl)ethenyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole?
5-[(Z)-1-chloro-2-(4-nitrophenyl)ethenyl]-3-(3,4-dimethoxyphenyl)-1,2,4-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 5-[(Z)-1-chloro-2-(4-nitrophenyl)ethenyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 9034299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).