4-[(E)-1-cyano-2-(3,5-diiodo-4-propan-2-yloxyphenyl)ethenyl]benzonitrile

C19H14I2N2O — CID 126372587

IUPAC4-[(E)-1-cyano-2-(3,5-diiodo-4-propan-2-yloxyphenyl)ethenyl]benzonitrile
SMILESCC(C)Oc1c(I)cc(/C=C(/C#N)c2ccc(C#N)cc2)cc1I
InChIInChI=1S/C19H14I2N2O/c1-12(2)24-19-17(20)8-14(9-18(19)21)7-16(11-23)15-5-3-13(10-22)4-6-15/h3-9,12H,1-2H3/b16-7-
InChIKeyOSRKSJNPCPKUHI-APSNUPSMSA-N
MW540.14 g/mol
LogP5.62
Rot. Bonds4

About 4-[(E)-1-cyano-2-(3,5-diiodo-4-propan-2-yloxyphenyl)ethenyl]benzonitrile

4-[(E)-1-cyano-2-(3,5-diiodo-4-propan-2-yloxyphenyl)ethenyl]benzonitrile (PubChem CID 126372587) has the molecular formula C19H14I2N2O and a molecular weight of 540.14 g/mol. Its IUPAC name is 4-[(E)-1-cyano-2-(3,5-diiodo-4-propan-2-yloxyphenyl)ethenyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-1-cyano-2-(3,5-diiodo-4-propan-2-yloxyphenyl)ethenyl]benzonitrile
PubChem CID126372587
Molecular FormulaC19H14I2N2O
Molecular Weight540.14 g/mol
Exact Mass539.92
IUPAC Name4-[(E)-1-cyano-2-(3,5-diiodo-4-propan-2-yloxyphenyl)ethenyl]benzonitrile
SMILESCC(C)Oc1c(I)cc(/C=C(/C#N)c2ccc(C#N)cc2)cc1I
InChIInChI=1S/C19H14I2N2O/c1-12(2)24-19-17(20)8-14(9-18(19)21)7-16(11-23)15-5-3-13(10-22)4-6-15/h3-9,12H,1-2H3/b16-7-
InChIKeyOSRKSJNPCPKUHI-APSNUPSMSA-N
XLogP5.62
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.14
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3,5-diiodo-4-propan-2-yloxyphenyl)-2-phenylprop-2-enenitrile
CID 126371439
(E)-2-benzoyl-3-(3,5-diiodo-4-propan-2-yloxyphenyl)prop-2-enenitrile
CID 21381978
4-[(E)-1-cyano-2-(3,5-dibromo-4-methylphenyl)ethenyl]benzonitrile
CID 126373068
(E)-3-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile
CID 2201271
4-[(Z)-1-cyano-2-(4-ethoxyphenyl)ethenyl]benzonitrile
CID 2232217
4-[(E)-2-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-1-cyanoethenyl]benzoate
CID 7368582
4-[(Z)-1-cyano-2-[4-(dimethylamino)phenyl]ethenyl]benzonitrile
CID 935173
4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]benzonitrile
CID 10401953
(E)-3-(3,4-diethoxy-5-iodophenyl)-2-phenylprop-2-enenitrile
CID 126370380
(Z)-2-(4-chlorophenyl)-3-(3-chloro-4-propan-2-yloxyphenyl)prop-2-enenitrile
CID 2202448
(E)-3-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 126223192
(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 21374846

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-1-cyano-2-(3,5-diiodo-4-propan-2-yloxyphenyl)ethenyl]benzonitrile?
The IUPAC name of 4-[(E)-1-cyano-2-(3,5-diiodo-4-propan-2-yloxyphenyl)ethenyl]benzonitrile (CID 126372587) is 4-[(E)-1-cyano-2-(3,5-diiodo-4-propan-2-yloxyphenyl)ethenyl]benzonitrile.
What is the SMILES notation for 4-[(E)-1-cyano-2-(3,5-diiodo-4-propan-2-yloxyphenyl)ethenyl]benzonitrile?
The canonical SMILES for 4-[(E)-1-cyano-2-(3,5-diiodo-4-propan-2-yloxyphenyl)ethenyl]benzonitrile is CC(C)Oc1c(I)cc(/C=C(/C#N)c2ccc(C#N)cc2)cc1I.
What is the InChIKey of 4-[(E)-1-cyano-2-(3,5-diiodo-4-propan-2-yloxyphenyl)ethenyl]benzonitrile?
The InChIKey is OSRKSJNPCPKUHI-APSNUPSMSA-N. The full InChI is InChI=1S/C19H14I2N2O/c1-12(2)24-19-17(20)8-14(9-18(19)21)7-16(11-23)15-5-3-13(10-22)4-6-15/h3-9,12H,1-2H3/b16-7-.
What are the key properties of 4-[(E)-1-cyano-2-(3,5-diiodo-4-propan-2-yloxyphenyl)ethenyl]benzonitrile?
4-[(E)-1-cyano-2-(3,5-diiodo-4-propan-2-yloxyphenyl)ethenyl]benzonitrile has a molecular weight of 540.14 g/mol, XLogP of 5.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-1-cyano-2-(3,5-diiodo-4-propan-2-yloxyphenyl)ethenyl]benzonitrile is sourced from PubChem (CID 126372587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).