2-[(Z)-1-chloro-2-(3-ethoxy-4-prop-2-ynoxyphenyl)ethenyl]-5-(4-chlorophenyl)-1,3,4-oxadiazole

C21H16Cl2N2O3 — CID 9446966

IUPAC2-[(Z)-1-chloro-2-(3-ethoxy-4-prop-2-ynoxyphenyl)ethenyl]-5-(4-chlorophenyl)-1,3,4-oxadiazole
SMILESC#CCOc1ccc(/C=C(\Cl)c2nnc(-c3ccc(Cl)cc3)o2)cc1OCC
InChIInChI=1S/C21H16Cl2N2O3/c1-3-11-27-18-10-5-14(13-19(18)26-4-2)12-17(23)21-25-24-20(28-21)15-6-8-16(22)9-7-15/h1,5-10,12-13H,4,11H2,2H3/b17-12-
InChIKeyHYMXRPZOUNQRDO-ATVHPVEESA-N
MW415.28 g/mol
LogP5.54
Rot. Bonds7

About 2-[(Z)-1-chloro-2-(3-ethoxy-4-prop-2-ynoxyphenyl)ethenyl]-5-(4-chlorophenyl)-1,3,4-oxadiazole

2-[(Z)-1-chloro-2-(3-ethoxy-4-prop-2-ynoxyphenyl)ethenyl]-5-(4-chlorophenyl)-1,3,4-oxadiazole (PubChem CID 9446966) has the molecular formula C21H16Cl2N2O3 and a molecular weight of 415.28 g/mol. Its IUPAC name is 2-[(Z)-1-chloro-2-(3-ethoxy-4-prop-2-ynoxyphenyl)ethenyl]-5-(4-chlorophenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(Z)-1-chloro-2-(3-ethoxy-4-prop-2-ynoxyphenyl)ethenyl]-5-(4-chlorophenyl)-1,3,4-oxadiazole
PubChem CID9446966
Molecular FormulaC21H16Cl2N2O3
Molecular Weight415.28 g/mol
Exact Mass414.05
IUPAC Name2-[(Z)-1-chloro-2-(3-ethoxy-4-prop-2-ynoxyphenyl)ethenyl]-5-(4-chlorophenyl)-1,3,4-oxadiazole
SMILESC#CCOc1ccc(/C=C(\Cl)c2nnc(-c3ccc(Cl)cc3)o2)cc1OCC
InChIInChI=1S/C21H16Cl2N2O3/c1-3-11-27-18-10-5-14(13-19(18)26-4-2)12-17(23)21-25-24-20(28-21)15-6-8-16(22)9-7-15/h1,5-10,12-13H,4,11H2,2H3/b17-12-
InChIKeyHYMXRPZOUNQRDO-ATVHPVEESA-N
XLogP5.54
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.28
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-(5-phenyl-1,3,4-oxadiazol-2-yl)ethenyl]-2-methoxyphenoxy]acetonitrile
CID 9447355
2-[(Z)-1-chloro-2-[4-(difluoromethoxy)-3-ethoxyphenyl]ethenyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 9032189
2-[(Z)-1-chloro-2-(3-methoxy-4-phenylmethoxyphenyl)ethenyl]-5-phenyl-1,3,4-oxadiazole
CID 9447328
2-[(Z)-1-chloro-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-5-phenyl-1,3,4-oxadiazole
CID 9447353
2-[(Z)-1-chloro-2-(3-fluorophenyl)ethenyl]-5-(4-chlorophenyl)-1,3,4-oxadiazole
CID 9446940
2-[(Z)-1-chloro-2-(3-methoxy-4-propoxyphenyl)ethenyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 9032100
2-[(Z)-1-chloro-2-(3-ethoxy-4-prop-2-ynoxyphenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135854665
2-[(Z)-1-chloro-2-(3-ethoxy-4-prop-2-ynoxyphenyl)ethenyl]-8-methyl-3H-quinazolin-4-one
CID 135725686
(E)-N-(2-chlorophenyl)-2-cyano-3-(3-ethoxy-4-prop-2-ynoxyphenyl)prop-2-enamide
CID 7967212
2-[4-[(E)-[5-(4-chlorophenyl)-2-oxofuran-3-ylidene]methyl]-2-ethoxyphenoxy]acetonitrile
CID 2717862
2-(4-chlorophenyl)-5-(4-ethoxyphenyl)-1,3,4-oxadiazole
CID 866005

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-chloro-2-(3-ethoxy-4-prop-2-ynoxyphenyl)ethenyl]-5-(4-chlorophenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(Z)-1-chloro-2-(3-ethoxy-4-prop-2-ynoxyphenyl)ethenyl]-5-(4-chlorophenyl)-1,3,4-oxadiazole (CID 9446966) is 2-[(Z)-1-chloro-2-(3-ethoxy-4-prop-2-ynoxyphenyl)ethenyl]-5-(4-chlorophenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(Z)-1-chloro-2-(3-ethoxy-4-prop-2-ynoxyphenyl)ethenyl]-5-(4-chlorophenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(Z)-1-chloro-2-(3-ethoxy-4-prop-2-ynoxyphenyl)ethenyl]-5-(4-chlorophenyl)-1,3,4-oxadiazole is C#CCOc1ccc(/C=C(\Cl)c2nnc(-c3ccc(Cl)cc3)o2)cc1OCC.
What is the InChIKey of 2-[(Z)-1-chloro-2-(3-ethoxy-4-prop-2-ynoxyphenyl)ethenyl]-5-(4-chlorophenyl)-1,3,4-oxadiazole?
The InChIKey is HYMXRPZOUNQRDO-ATVHPVEESA-N. The full InChI is InChI=1S/C21H16Cl2N2O3/c1-3-11-27-18-10-5-14(13-19(18)26-4-2)12-17(23)21-25-24-20(28-21)15-6-8-16(22)9-7-15/h1,5-10,12-13H,4,11H2,2H3/b17-12-.
What are the key properties of 2-[(Z)-1-chloro-2-(3-ethoxy-4-prop-2-ynoxyphenyl)ethenyl]-5-(4-chlorophenyl)-1,3,4-oxadiazole?
2-[(Z)-1-chloro-2-(3-ethoxy-4-prop-2-ynoxyphenyl)ethenyl]-5-(4-chlorophenyl)-1,3,4-oxadiazole has a molecular weight of 415.28 g/mol, XLogP of 5.54, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-chloro-2-(3-ethoxy-4-prop-2-ynoxyphenyl)ethenyl]-5-(4-chlorophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 9446966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).