(E)-3-[3-bromo-5-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-2-(3,4-dimethoxyphenyl)prop-2-enenitrile

C28H28BrNO5 — CID 7129663

About (E)-3-[3-bromo-5-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-2-(3,4-dimethoxyphenyl)prop-2-enenitrile

(E)-3-[3-bromo-5-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-2-(3,4-dimethoxyphenyl)prop-2-enenitrile (PubChem CID 7129663) has the molecular formula C28H28BrNO5 and a molecular weight of 538.44 g/mol. Its IUPAC name is (E)-3-[3-bromo-5-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-2-(3,4-dimethoxyphenyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-[3-bromo-5-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-2-(3,4-dimethoxyphenyl)prop-2-enenitrile
• PubChem CID: 7129663
• Molecular Formula: C28H28BrNO5
• Molecular Weight: 538.44 g/mol
• Exact Mass: 537.12
• IUPAC Name: (E)-3-[3-bromo-5-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-2-(3,4-dimethoxyphenyl)prop-2-enenitrile
• SMILES: CCOc1cc(/C=C(/C#N)c2ccc(OC)c(OC)c2)cc(Br)c1OCCOc1ccc(C)cc1
• InChI: InChI=1S/C28H28BrNO5/c1-5-33-27-16-20(14-22(18-30)21-8-11-25(31-3)26(17-21)32-4)15-24(29)28(27)35-13-12-34-23-9-6-19(2)7-10-23/h6-11,14-17H,5,12-13H2,1-4H3/b22-14-
• InChIKey: SWKQSMUNCBSYNS-HMAPJEAMSA-N
• XLogP: 6.70
• TPSA: 69.94 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.44
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-bromo-5-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-2-(3,4-dimethoxyphenyl)prop-2-enenitrile?

The IUPAC name of (E)-3-[3-bromo-5-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-2-(3,4-dimethoxyphenyl)prop-2-enenitrile (CID 7129663) is (E)-3-[3-bromo-5-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-2-(3,4-dimethoxyphenyl)prop-2-enenitrile.

What is the SMILES notation for (E)-3-[3-bromo-5-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-2-(3,4-dimethoxyphenyl)prop-2-enenitrile?

The canonical SMILES for (E)-3-[3-bromo-5-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-2-(3,4-dimethoxyphenyl)prop-2-enenitrile is CCOc1cc(/C=C(/C#N)c2ccc(OC)c(OC)c2)cc(Br)c1OCCOc1ccc(C)cc1.

What is the InChIKey of (E)-3-[3-bromo-5-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-2-(3,4-dimethoxyphenyl)prop-2-enenitrile?

The InChIKey is SWKQSMUNCBSYNS-HMAPJEAMSA-N. The full InChI is InChI=1S/C28H28BrNO5/c1-5-33-27-16-20(14-22(18-30)21-8-11-25(31-3)26(17-21)32-4)15-24(29)28(27)35-13-12-34-23-9-6-19(2)7-10-23/h6-11,14-17H,5,12-13H2,1-4H3/b22-14-.

What are the key properties of (E)-3-[3-bromo-5-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-2-(3,4-dimethoxyphenyl)prop-2-enenitrile?

(E)-3-[3-bromo-5-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-2-(3,4-dimethoxyphenyl)prop-2-enenitrile has a molecular weight of 538.44 g/mol, XLogP of 6.70, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-bromo-5-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-2-(3,4-dimethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 7129663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).