(E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]-2-(4-iodophenyl)prop-2-enenitrile

C24H18Br2INO2 — CID 126372287

IUPAC(E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]-2-(4-iodophenyl)prop-2-enenitrile
SMILESCCOc1cc(/C=C(/C#N)c2ccc(I)cc2)cc(Br)c1OCc1ccc(Br)cc1
InChIInChI=1S/C24H18Br2INO2/c1-2-29-23-13-17(11-19(14-28)18-5-9-21(27)10-6-18)12-22(26)24(23)30-15-16-3-7-20(25)8-4-16/h3-13H,2,15H2,1H3/b19-11-
InChIKeyGUQSBCOOZYYWKE-ODLFYWEKSA-N
MW639.13 g/mol
LogP7.86
Rot. Bonds7

About (E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]-2-(4-iodophenyl)prop-2-enenitrile

(E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]-2-(4-iodophenyl)prop-2-enenitrile (PubChem CID 126372287) has the molecular formula C24H18Br2INO2 and a molecular weight of 639.13 g/mol. Its IUPAC name is (E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]-2-(4-iodophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]-2-(4-iodophenyl)prop-2-enenitrile
PubChem CID126372287
Molecular FormulaC24H18Br2INO2
Molecular Weight639.13 g/mol
Exact Mass636.87
IUPAC Name(E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]-2-(4-iodophenyl)prop-2-enenitrile
SMILESCCOc1cc(/C=C(/C#N)c2ccc(I)cc2)cc(Br)c1OCc1ccc(Br)cc1
InChIInChI=1S/C24H18Br2INO2/c1-2-29-23-13-17(11-19(14-28)18-5-9-21(27)10-6-18)12-22(26)24(23)30-15-16-3-7-20(25)8-4-16/h3-13H,2,15H2,1H3/b19-11-
InChIKeyGUQSBCOOZYYWKE-ODLFYWEKSA-N
XLogP7.86
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.13
LogP ≤ 57.86
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'}

Analyze (E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]-2-(4-iodophenyl)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

3-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-bromophenyl)prop-2-enenitrile
CID 23791769
(Z)-3-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 124652499
(E)-3-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 126375792
(E)-3-(3,5-dibromo-4-phenylmethoxyphenyl)-2-(4-iodophenyl)prop-2-enenitrile
CID 126377805
(Z)-3-[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 124652329
(E)-3-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126215532
(Z)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-phenylprop-2-enenitrile
CID 126078579
(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-2-(4-iodophenyl)prop-2-enenitrile
CID 126373754
(E)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-phenylprop-2-enenitrile
CID 126364346
(Z)-3-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide
CID 126257121
(E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126398874
4-[[2-bromo-4-[(Z)-2-cyano-2-phenylethenyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126077717

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]-2-(4-iodophenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]-2-(4-iodophenyl)prop-2-enenitrile (CID 126372287) is (E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]-2-(4-iodophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]-2-(4-iodophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]-2-(4-iodophenyl)prop-2-enenitrile is CCOc1cc(/C=C(/C#N)c2ccc(I)cc2)cc(Br)c1OCc1ccc(Br)cc1.
What is the InChIKey of (E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]-2-(4-iodophenyl)prop-2-enenitrile?
The InChIKey is GUQSBCOOZYYWKE-ODLFYWEKSA-N. The full InChI is InChI=1S/C24H18Br2INO2/c1-2-29-23-13-17(11-19(14-28)18-5-9-21(27)10-6-18)12-22(26)24(23)30-15-16-3-7-20(25)8-4-16/h3-13H,2,15H2,1H3/b19-11-.
What are the key properties of (E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]-2-(4-iodophenyl)prop-2-enenitrile?
(E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]-2-(4-iodophenyl)prop-2-enenitrile has a molecular weight of 639.13 g/mol, XLogP of 7.86, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]-2-(4-iodophenyl)prop-2-enenitrile is sourced from PubChem (CID 126372287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).