3-[2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]prop-2-enenitrile

C17H13Br2NO2 — CID 3953262

IUPAC3-[2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]prop-2-enenitrile
SMILESCOc1cc(C=CC#N)c(Br)cc1OCc1ccc(Br)cc1
InChIInChI=1S/C17H13Br2NO2/c1-21-16-9-13(3-2-8-20)15(19)10-17(16)22-11-12-4-6-14(18)7-5-12/h2-7,9-10H,11H2,1H3
InChIKeyOEAYKECZURHMHJ-UHFFFAOYSA-N
MW423.10 g/mol
LogP5.34
Rot. Bonds5

About 3-[2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]prop-2-enenitrile

3-[2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]prop-2-enenitrile (PubChem CID 3953262) has the molecular formula C17H13Br2NO2 and a molecular weight of 423.10 g/mol. Its IUPAC name is 3-[2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]prop-2-enenitrile.

Molecular Properties

Compound Name3-[2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]prop-2-enenitrile
PubChem CID3953262
Molecular FormulaC17H13Br2NO2
Molecular Weight423.10 g/mol
Exact Mass420.93
IUPAC Name3-[2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]prop-2-enenitrile
SMILESCOc1cc(C=CC#N)c(Br)cc1OCc1ccc(Br)cc1
InChIInChI=1S/C17H13Br2NO2/c1-21-16-9-13(3-2-8-20)15(19)10-17(16)22-11-12-4-6-14(18)7-5-12/h2-7,9-10H,11H2,1H3
InChIKeyOEAYKECZURHMHJ-UHFFFAOYSA-N
XLogP5.34
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.10
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]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

Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]prop-2-enenitrile?
The IUPAC name of 3-[2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]prop-2-enenitrile (CID 3953262) is 3-[2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]prop-2-enenitrile.
What is the SMILES notation for 3-[2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]prop-2-enenitrile?
The canonical SMILES for 3-[2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]prop-2-enenitrile is COc1cc(C=CC#N)c(Br)cc1OCc1ccc(Br)cc1.
What is the InChIKey of 3-[2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]prop-2-enenitrile?
The InChIKey is OEAYKECZURHMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Br2NO2/c1-21-16-9-13(3-2-8-20)15(19)10-17(16)22-11-12-4-6-14(18)7-5-12/h2-7,9-10H,11H2,1H3.
What are the key properties of 3-[2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]prop-2-enenitrile?
3-[2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]prop-2-enenitrile has a molecular weight of 423.10 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]prop-2-enenitrile is sourced from PubChem (CID 3953262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).