(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enenitrile

C19H12ClN3O3 — CID 9341526

IUPAC(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enenitrile
SMILESCc1ccc(-c2noc(/C(C#N)=C/c3cc(Cl)c4c(c3)OCO4)n2)cc1
InChIInChI=1S/C19H12ClN3O3/c1-11-2-4-13(5-3-11)18-22-19(26-23-18)14(9-21)6-12-7-15(20)17-16(8-12)24-10-25-17/h2-8H,10H2,1H3/b14-6+
InChIKeyMQOZFAFWCNHEEQ-MKMNVTDBSA-N
MW365.78 g/mol
LogP4.49
Rot. Bonds3

About (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enenitrile

(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enenitrile (PubChem CID 9341526) has the molecular formula C19H12ClN3O3 and a molecular weight of 365.78 g/mol. Its IUPAC name is (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enenitrile
PubChem CID9341526
Molecular FormulaC19H12ClN3O3
Molecular Weight365.78 g/mol
Exact Mass365.06
IUPAC Name(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enenitrile
SMILESCc1ccc(-c2noc(/C(C#N)=C/c3cc(Cl)c4c(c3)OCO4)n2)cc1
InChIInChI=1S/C19H12ClN3O3/c1-11-2-4-13(5-3-11)18-22-19(26-23-18)14(9-21)6-12-7-15(20)17-16(8-12)24-10-25-17/h2-8H,10H2,1H3/b14-6+
InChIKeyMQOZFAFWCNHEEQ-MKMNVTDBSA-N
XLogP4.49
TPSA81.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.78
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enenitrile
CID 135828364
(E)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-(4-methylsulfanylphenyl)prop-2-enenitrile
CID 8831623
(Z)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enenitrile
CID 94189199
(E)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile
CID 9335233
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile
CID 24633071
(E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enenitrile
CID 39773222
5-[(Z)-1-chloro-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 9035696
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 9187370
3-(1,3-benzodioxol-5-yl)-2-(3,4-dichlorophenyl)prop-2-enenitrile
CID 2959134
(E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enenitrile
CID 9341531
(E)-3-(4-hydroxy-3,5-dimethylphenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile
CID 135577077
(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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enenitrile?
The IUPAC name of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enenitrile (CID 9341526) is (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enenitrile?
The canonical SMILES for (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enenitrile is Cc1ccc(-c2noc(/C(C#N)=C/c3cc(Cl)c4c(c3)OCO4)n2)cc1.
What is the InChIKey of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enenitrile?
The InChIKey is MQOZFAFWCNHEEQ-MKMNVTDBSA-N. The full InChI is InChI=1S/C19H12ClN3O3/c1-11-2-4-13(5-3-11)18-22-19(26-23-18)14(9-21)6-12-7-15(20)17-16(8-12)24-10-25-17/h2-8H,10H2,1H3/b14-6+.
What are the key properties of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enenitrile?
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enenitrile has a molecular weight of 365.78 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enenitrile is sourced from PubChem (CID 9341526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).