(E)-3-[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile

C23H16BrN3O6 — CID 126217122

About (E)-3-[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile

(E)-3-[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile (PubChem CID 126217122) has the molecular formula C23H16BrN3O6 and a molecular weight of 510.30 g/mol. Its IUPAC name is (E)-3-[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
• PubChem CID: 126217122
• Molecular Formula: C23H16BrN3O6
• Molecular Weight: 510.30 g/mol
• Exact Mass: 509.02
• IUPAC Name: (E)-3-[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
• SMILES: COc1cc(/C=C(/C#N)c2ccc([N+](=O)[O-])cc2)cc(Br)c1OCc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C23H16BrN3O6/c1-32-22-12-16(9-18(13-25)17-5-7-19(8-6-17)26(28)29)11-21(24)23(22)33-14-15-3-2-4-20(10-15)27(30)31/h2-12H,14H2,1H3/b18-9-
• InChIKey: MDCRWDNOFUFKIO-NVMNQCDNSA-N
• XLogP: 5.92
• TPSA: 128.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.30
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile?

The IUPAC name of (E)-3-[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile (CID 126217122) is (E)-3-[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile.

What is the SMILES notation for (E)-3-[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile?

The canonical SMILES for (E)-3-[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile is COc1cc(/C=C(/C#N)c2ccc([N+](=O)[O-])cc2)cc(Br)c1OCc1cccc([N+](=O)[O-])c1.

What is the InChIKey of (E)-3-[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile?

The InChIKey is MDCRWDNOFUFKIO-NVMNQCDNSA-N. The full InChI is InChI=1S/C23H16BrN3O6/c1-32-22-12-16(9-18(13-25)17-5-7-19(8-6-17)26(28)29)11-21(24)23(22)33-14-15-3-2-4-20(10-15)27(30)31/h2-12H,14H2,1H3/b18-9-.

What are the key properties of (E)-3-[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile?

(E)-3-[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile has a molecular weight of 510.30 g/mol, XLogP of 5.92, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 126217122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).