(E)-3-[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile

C24H19I2NO2 — CID 21375058

IUPAC(E)-3-[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile
SMILESCOc1cc(/C=C(/C#N)c2ccc(C)cc2)cc(I)c1OCc1ccc(I)cc1
InChIInChI=1S/C24H19I2NO2/c1-16-3-7-19(8-4-16)20(14-27)11-18-12-22(26)24(23(13-18)28-2)29-15-17-5-9-21(25)10-6-17/h3-13H,15H2,1-2H3/b20-11-
InChIKeyLRJRUSKZSNFCAT-JAIQZWGSSA-N
MW607.23 g/mol
LogP6.86
Rot. Bonds6

About (E)-3-[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile

(E)-3-[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile (PubChem CID 21375058) has the molecular formula C24H19I2NO2 and a molecular weight of 607.23 g/mol. Its IUPAC name is (E)-3-[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile
PubChem CID21375058
Molecular FormulaC24H19I2NO2
Molecular Weight607.23 g/mol
Exact Mass606.95
IUPAC Name(E)-3-[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile
SMILESCOc1cc(/C=C(/C#N)c2ccc(C)cc2)cc(I)c1OCc1ccc(I)cc1
InChIInChI=1S/C24H19I2NO2/c1-16-3-7-19(8-4-16)20(14-27)11-18-12-22(26)24(23(13-18)28-2)29-15-17-5-9-21(25)10-6-17/h3-13H,15H2,1-2H3/b20-11-
InChIKeyLRJRUSKZSNFCAT-JAIQZWGSSA-N
XLogP6.86
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.23
LogP ≤ 56.86
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

3-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 23885135
(E)-3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375026
(Z)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 124652279
(Z)-3-[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 126379077
(E)-2-cyano-3-[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 2372286
(Z)-3-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 124652447
(E)-2-(3-fluorophenyl)-3-[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enenitrile
CID 126398472
2-(4-methylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 716077
(E)-2-(3-fluorophenyl)-3-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enenitrile
CID 2231404
(Z)-3-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 126375801
3-[[4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid
CID 21375422
(Z)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 124652283

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile (CID 21375058) is (E)-3-[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile is COc1cc(/C=C(/C#N)c2ccc(C)cc2)cc(I)c1OCc1ccc(I)cc1.
What is the InChIKey of (E)-3-[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile?
The InChIKey is LRJRUSKZSNFCAT-JAIQZWGSSA-N. The full InChI is InChI=1S/C24H19I2NO2/c1-16-3-7-19(8-4-16)20(14-27)11-18-12-22(26)24(23(13-18)28-2)29-15-17-5-9-21(25)10-6-17/h3-13H,15H2,1-2H3/b20-11-.
What are the key properties of (E)-3-[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile?
(E)-3-[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile has a molecular weight of 607.23 g/mol, XLogP of 6.86, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile is sourced from PubChem (CID 21375058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).