(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enenitrile

C20H16ClN3O3 — CID 135828364

IUPAC(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enenitrile
SMILESCCOc1cc(/C=C(\C#N)c2nc(-c3ccc(C)cc3)no2)cc(Cl)c1O
InChIInChI=1S/C20H16ClN3O3/c1-3-26-17-10-13(9-16(21)18(17)25)8-15(11-22)20-23-19(24-27-20)14-6-4-12(2)5-7-14/h4-10,25H,3H2,1-2H3/b15-8+
InChIKeyUIHDCUCMRNIWKT-OVCLIPMQSA-N
MW381.82 g/mol
LogP4.87
Rot. Bonds5

About (E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enenitrile

(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enenitrile (PubChem CID 135828364) has the molecular formula C20H16ClN3O3 and a molecular weight of 381.82 g/mol. Its IUPAC name is (E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enenitrile
PubChem CID135828364
Molecular FormulaC20H16ClN3O3
Molecular Weight381.82 g/mol
Exact Mass381.09
IUPAC Name(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enenitrile
SMILESCCOc1cc(/C=C(\C#N)c2nc(-c3ccc(C)cc3)no2)cc(Cl)c1O
InChIInChI=1S/C20H16ClN3O3/c1-3-26-17-10-13(9-16(21)18(17)25)8-15(11-22)20-23-19(24-27-20)14-6-4-12(2)5-7-14/h4-10,25H,3H2,1-2H3/b15-8+
InChIKeyUIHDCUCMRNIWKT-OVCLIPMQSA-N
XLogP4.87
TPSA92.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.82
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enenitrile 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

(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enenitrile
CID 9341526
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 21374799
(E)-3-(3-chloro-4,5-diethoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 954977
(E)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-(4-methylsulfanylphenyl)prop-2-enenitrile
CID 8831623
2-chloro-4-[(Z)-2-chloro-2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethenyl]-6-methoxyphenol
CID 135574251
(Z)-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enenitrile
CID 50898016
(E)-3-(4-ethoxy-3-methoxyphenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile
CID 9212650
(Z)-3-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 954941
(E)-3-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375174
(E)-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 21375172
(Z)-3-(4-ethoxy-3-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 954721
(Z)-3-(3-ethoxy-4-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 954780

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enenitrile?
The IUPAC name of (E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enenitrile (CID 135828364) is (E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enenitrile?
The canonical SMILES for (E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enenitrile is CCOc1cc(/C=C(\C#N)c2nc(-c3ccc(C)cc3)no2)cc(Cl)c1O.
What is the InChIKey of (E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enenitrile?
The InChIKey is UIHDCUCMRNIWKT-OVCLIPMQSA-N. The full InChI is InChI=1S/C20H16ClN3O3/c1-3-26-17-10-13(9-16(21)18(17)25)8-15(11-22)20-23-19(24-27-20)14-6-4-12(2)5-7-14/h4-10,25H,3H2,1-2H3/b15-8+.
What are the key properties of (E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enenitrile?
(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enenitrile has a molecular weight of 381.82 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enenitrile is sourced from PubChem (CID 135828364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).