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

C19H16ClN3O5 — CID 9031864

IUPAC2-[(Z)-1-chloro-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
SMILESCCOc1cc(/C=C(\Cl)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)ccc1OC
InChIInChI=1S/C19H16ClN3O5/c1-3-27-17-11-12(4-9-16(17)26-2)10-15(20)19-22-21-18(28-19)13-5-7-14(8-6-13)23(24)25/h4-11H,3H2,1-2H3/b15-10-
InChIKeyXQJWBCMDNBDIRH-GDNBJRDFSA-N
MW401.81 g/mol
LogP4.79
Rot. Bonds7

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

2-[(Z)-1-chloro-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole (PubChem CID 9031864) has the molecular formula C19H16ClN3O5 and a molecular weight of 401.81 g/mol. Its IUPAC name is 2-[(Z)-1-chloro-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(Z)-1-chloro-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
PubChem CID9031864
Molecular FormulaC19H16ClN3O5
Molecular Weight401.81 g/mol
Exact Mass401.08
IUPAC Name2-[(Z)-1-chloro-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
SMILESCCOc1cc(/C=C(\Cl)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)ccc1OC
InChIInChI=1S/C19H16ClN3O5/c1-3-27-17-11-12(4-9-16(17)26-2)10-15(20)19-22-21-18(28-19)13-5-7-14(8-6-13)23(24)25/h4-11H,3H2,1-2H3/b15-10-
InChIKeyXQJWBCMDNBDIRH-GDNBJRDFSA-N
XLogP4.79
TPSA100.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.81
LogP ≤ 54.79
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-(3,5-dimethoxyphenyl)ethenyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 9031909
2-[(Z)-1-chloro-2-(3-ethoxy-4-prop-2-ynoxyphenyl)ethenyl]-5-(4-chlorophenyl)-1,3,4-oxadiazole
CID 9446966
2-ethoxy-1-methoxy-4-[(Z)-2-nitroprop-1-enyl]benzene
CID 5375208
2-[(Z)-1-chloro-2-(4-nitrophenyl)ethenyl]-5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazole
CID 9040318
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-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
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
3-(3,4-diethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 4177062

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-chloro-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(Z)-1-chloro-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole (CID 9031864) is 2-[(Z)-1-chloro-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(Z)-1-chloro-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(Z)-1-chloro-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole is CCOc1cc(/C=C(\Cl)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)ccc1OC.
What is the InChIKey of 2-[(Z)-1-chloro-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?
The InChIKey is XQJWBCMDNBDIRH-GDNBJRDFSA-N. The full InChI is InChI=1S/C19H16ClN3O5/c1-3-27-17-11-12(4-9-16(17)26-2)10-15(20)19-22-21-18(28-19)13-5-7-14(8-6-13)23(24)25/h4-11H,3H2,1-2H3/b15-10-.
What are the key properties of 2-[(Z)-1-chloro-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?
2-[(Z)-1-chloro-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole has a molecular weight of 401.81 g/mol, XLogP of 4.79, 7 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-ethoxy-4-methoxyphenyl)ethenyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 9031864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).