(E)-3-(3,5-diiodo-4-propan-2-yloxyphenyl)-2-phenylprop-2-enenitrile

C18H15I2NO — CID 126371439

IUPAC(E)-3-(3,5-diiodo-4-propan-2-yloxyphenyl)-2-phenylprop-2-enenitrile
SMILESCC(C)Oc1c(I)cc(/C=C(/C#N)c2ccccc2)cc1I
InChIInChI=1S/C18H15I2NO/c1-12(2)22-18-16(19)9-13(10-17(18)20)8-15(11-21)14-6-4-3-5-7-14/h3-10,12H,1-2H3/b15-8-
InChIKeyYBMBTAUUGGTNSJ-NVNXTCNLSA-N
MW515.13 g/mol
LogP5.75
Rot. Bonds4

About (E)-3-(3,5-diiodo-4-propan-2-yloxyphenyl)-2-phenylprop-2-enenitrile

(E)-3-(3,5-diiodo-4-propan-2-yloxyphenyl)-2-phenylprop-2-enenitrile (PubChem CID 126371439) has the molecular formula C18H15I2NO and a molecular weight of 515.13 g/mol. Its IUPAC name is (E)-3-(3,5-diiodo-4-propan-2-yloxyphenyl)-2-phenylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3,5-diiodo-4-propan-2-yloxyphenyl)-2-phenylprop-2-enenitrile
PubChem CID126371439
Molecular FormulaC18H15I2NO
Molecular Weight515.13 g/mol
Exact Mass514.92
IUPAC Name(E)-3-(3,5-diiodo-4-propan-2-yloxyphenyl)-2-phenylprop-2-enenitrile
SMILESCC(C)Oc1c(I)cc(/C=C(/C#N)c2ccccc2)cc1I
InChIInChI=1S/C18H15I2NO/c1-12(2)22-18-16(19)9-13(10-17(18)20)8-15(11-21)14-6-4-3-5-7-14/h3-10,12H,1-2H3/b15-8-
InChIKeyYBMBTAUUGGTNSJ-NVNXTCNLSA-N
XLogP5.75
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.13
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

Analyze (E)-3-(3,5-diiodo-4-propan-2-yloxyphenyl)-2-phenylprop-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

4-[(E)-1-cyano-2-(3,5-diiodo-4-propan-2-yloxyphenyl)ethenyl]benzonitrile
CID 126372587
(E)-2-benzoyl-3-(3,5-diiodo-4-propan-2-yloxyphenyl)prop-2-enenitrile
CID 21381978
(E)-3-(3,4-diethoxy-5-iodophenyl)-2-phenylprop-2-enenitrile
CID 126370380
(E)-3-(2-iodophenyl)-2-phenylprop-2-enenitrile
CID 126370326
(Z)-3-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-2-phenylprop-2-enenitrile
CID 126051646
(E)-2-(3-fluorophenyl)-3-(3-iodo-4,5-dimethoxyphenyl)prop-2-enenitrile
CID 1250153
(E)-3-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile
CID 2201271
(E)-2-(3-fluorophenyl)-3-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enenitrile
CID 2231404
4-[(E)-2-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-1-cyanoethenyl]benzoate
CID 7368582
(E)-2-phenyl-3-(4-phenylphenyl)prop-2-enenitrile
CID 6450896
(Z)-2,3-bis[4-(1,2,2-triphenylethenyl)phenyl]prop-2-enenitrile
CID 122394128
3-(4-butan-2-yloxy-3-iodo-5-methoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
CID 3969045

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-diiodo-4-propan-2-yloxyphenyl)-2-phenylprop-2-enenitrile?
The IUPAC name of (E)-3-(3,5-diiodo-4-propan-2-yloxyphenyl)-2-phenylprop-2-enenitrile (CID 126371439) is (E)-3-(3,5-diiodo-4-propan-2-yloxyphenyl)-2-phenylprop-2-enenitrile.
What is the SMILES notation for (E)-3-(3,5-diiodo-4-propan-2-yloxyphenyl)-2-phenylprop-2-enenitrile?
The canonical SMILES for (E)-3-(3,5-diiodo-4-propan-2-yloxyphenyl)-2-phenylprop-2-enenitrile is CC(C)Oc1c(I)cc(/C=C(/C#N)c2ccccc2)cc1I.
What is the InChIKey of (E)-3-(3,5-diiodo-4-propan-2-yloxyphenyl)-2-phenylprop-2-enenitrile?
The InChIKey is YBMBTAUUGGTNSJ-NVNXTCNLSA-N. The full InChI is InChI=1S/C18H15I2NO/c1-12(2)22-18-16(19)9-13(10-17(18)20)8-15(11-21)14-6-4-3-5-7-14/h3-10,12H,1-2H3/b15-8-.
What are the key properties of (E)-3-(3,5-diiodo-4-propan-2-yloxyphenyl)-2-phenylprop-2-enenitrile?
(E)-3-(3,5-diiodo-4-propan-2-yloxyphenyl)-2-phenylprop-2-enenitrile has a molecular weight of 515.13 g/mol, XLogP of 5.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-diiodo-4-propan-2-yloxyphenyl)-2-phenylprop-2-enenitrile is sourced from PubChem (CID 126371439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).