5-[(Z)-1-chloro-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole

C21H19ClN2O4 — CID 9041813

IUPAC5-[(Z)-1-chloro-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
SMILESC=CCOc1ccc(/C=C(\Cl)c2nc(-c3ccc(OC)cc3)no2)cc1OC
InChIInChI=1S/C21H19ClN2O4/c1-4-11-27-18-10-5-14(13-19(18)26-3)12-17(22)21-23-20(24-28-21)15-6-8-16(25-2)9-7-15/h4-10,12-13H,1,11H2,2-3H3/b17-12-
InChIKeyBCYQYSPQKZTUPE-ATVHPVEESA-N
MW398.85 g/mol
LogP5.06
Rot. Bonds8

About 5-[(Z)-1-chloro-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole

5-[(Z)-1-chloro-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole (PubChem CID 9041813) has the molecular formula C21H19ClN2O4 and a molecular weight of 398.85 g/mol. Its IUPAC name is 5-[(Z)-1-chloro-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(Z)-1-chloro-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
PubChem CID9041813
Molecular FormulaC21H19ClN2O4
Molecular Weight398.85 g/mol
Exact Mass398.10
IUPAC Name5-[(Z)-1-chloro-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
SMILESC=CCOc1ccc(/C=C(\Cl)c2nc(-c3ccc(OC)cc3)no2)cc1OC
InChIInChI=1S/C21H19ClN2O4/c1-4-11-27-18-10-5-14(13-19(18)26-3)12-17(22)21-23-20(24-28-21)15-6-8-16(25-2)9-7-15/h4-10,12-13H,1,11H2,2-3H3/b17-12-
InChIKeyBCYQYSPQKZTUPE-ATVHPVEESA-N
XLogP5.06
TPSA66.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.85
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-[(Z)-1-chloro-2-(4-methylphenyl)ethenyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 9041756
3-(3-methoxy-4-prop-2-enoxyphenyl)-5-(2-methylprop-1-enyl)-1,2,4-oxadiazole
CID 46158001
5-[(Z)-1-chloro-2-(4-fluorophenyl)ethenyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 9034304
2-[(Z)-1-chloro-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-5-phenyl-1,3,4-oxadiazole
CID 9447353
5-[(Z)-1-chloro-2-(4-methoxyphenyl)ethenyl]-3-(3-chlorophenyl)-1,2,4-oxadiazole
CID 9041072
5-[(Z)-1-chloro-2-(4-methylsulfanylphenyl)ethenyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 9034334
5-[(Z)-1-chloro-2-(4-ethoxyphenyl)ethenyl]-3-phenyl-1,2,4-oxadiazole
CID 9038106
5-[(Z)-1-chloro-2-(3,4,5-trimethoxyphenyl)ethenyl]-3-phenyl-1,2,4-oxadiazole
CID 9038059
2-[(Z)-1-chloro-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-3,1-benzoxazin-4-one
CID 9035122
5-[(Z)-1-chloro-2-(4-ethoxyphenyl)ethenyl]-3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 9041435
5-[(Z)-1-chloro-2-(4-nitrophenyl)ethenyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 9034299
2-[4-[(Z)-2-chloro-2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethenyl]phenoxy]acetate
CID 9035664

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-1-chloro-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(Z)-1-chloro-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole (CID 9041813) is 5-[(Z)-1-chloro-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(Z)-1-chloro-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(Z)-1-chloro-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole is C=CCOc1ccc(/C=C(\Cl)c2nc(-c3ccc(OC)cc3)no2)cc1OC.
What is the InChIKey of 5-[(Z)-1-chloro-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is BCYQYSPQKZTUPE-ATVHPVEESA-N. The full InChI is InChI=1S/C21H19ClN2O4/c1-4-11-27-18-10-5-14(13-19(18)26-3)12-17(22)21-23-20(24-28-21)15-6-8-16(25-2)9-7-15/h4-10,12-13H,1,11H2,2-3H3/b17-12-.
What are the key properties of 5-[(Z)-1-chloro-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole?
5-[(Z)-1-chloro-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 398.85 g/mol, XLogP of 5.06, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-1-chloro-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 9041813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).