2-[(Z)-1-chloro-2-(4-ethylphenyl)ethenyl]-5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazole

C18H17ClN2O2 — CID 9040450

IUPAC2-[(Z)-1-chloro-2-(4-ethylphenyl)ethenyl]-5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazole
SMILESCCc1ccc(/C=C(\Cl)c2nnc(-c3cc(C)oc3C)o2)cc1
InChIInChI=1S/C18H17ClN2O2/c1-4-13-5-7-14(8-6-13)10-16(19)18-21-20-17(23-18)15-9-11(2)22-12(15)3/h5-10H,4H2,1-3H3/b16-10-
InChIKeyAQDWWLVHOYZUDX-YBEGLDIGSA-N
MW328.80 g/mol
LogP5.25
Rot. Bonds4

About 2-[(Z)-1-chloro-2-(4-ethylphenyl)ethenyl]-5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazole

2-[(Z)-1-chloro-2-(4-ethylphenyl)ethenyl]-5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazole (PubChem CID 9040450) has the molecular formula C18H17ClN2O2 and a molecular weight of 328.80 g/mol. Its IUPAC name is 2-[(Z)-1-chloro-2-(4-ethylphenyl)ethenyl]-5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(Z)-1-chloro-2-(4-ethylphenyl)ethenyl]-5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazole
PubChem CID9040450
Molecular FormulaC18H17ClN2O2
Molecular Weight328.80 g/mol
Exact Mass328.10
IUPAC Name2-[(Z)-1-chloro-2-(4-ethylphenyl)ethenyl]-5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazole
SMILESCCc1ccc(/C=C(\Cl)c2nnc(-c3cc(C)oc3C)o2)cc1
InChIInChI=1S/C18H17ClN2O2/c1-4-13-5-7-14(8-6-13)10-16(19)18-21-20-17(23-18)15-9-11(2)22-12(15)3/h5-10H,4H2,1-3H3/b16-10-
InChIKeyAQDWWLVHOYZUDX-YBEGLDIGSA-N
XLogP5.25
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.80
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-chloro-2-(4-ethylphenyl)ethenyl]-5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(Z)-1-chloro-2-(4-ethylphenyl)ethenyl]-5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazole (CID 9040450) is 2-[(Z)-1-chloro-2-(4-ethylphenyl)ethenyl]-5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(Z)-1-chloro-2-(4-ethylphenyl)ethenyl]-5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(Z)-1-chloro-2-(4-ethylphenyl)ethenyl]-5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazole is CCc1ccc(/C=C(\Cl)c2nnc(-c3cc(C)oc3C)o2)cc1.
What is the InChIKey of 2-[(Z)-1-chloro-2-(4-ethylphenyl)ethenyl]-5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazole?
The InChIKey is AQDWWLVHOYZUDX-YBEGLDIGSA-N. The full InChI is InChI=1S/C18H17ClN2O2/c1-4-13-5-7-14(8-6-13)10-16(19)18-21-20-17(23-18)15-9-11(2)22-12(15)3/h5-10H,4H2,1-3H3/b16-10-.
What are the key properties of 2-[(Z)-1-chloro-2-(4-ethylphenyl)ethenyl]-5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazole?
2-[(Z)-1-chloro-2-(4-ethylphenyl)ethenyl]-5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazole has a molecular weight of 328.80 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-chloro-2-(4-ethylphenyl)ethenyl]-5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 9040450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).