(E)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile

C23H15BrCl2N2O4 — CID 98098576

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

(E)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile (PubChem CID 98098576) has the molecular formula C23H15BrCl2N2O4 and a molecular weight of 534.19 g/mol. Its IUPAC name is (E)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile
• PubChem CID: 98098576
• Molecular Formula: C23H15BrCl2N2O4
• Molecular Weight: 534.19 g/mol
• Exact Mass: 531.96
• IUPAC Name: (E)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile
• SMILES: COc1cc(/C=C(/C#N)c2ccc([N+](=O)[O-])cc2)cc(Br)c1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C23H15BrCl2N2O4/c1-31-22-10-14(8-17(12-27)15-3-6-19(7-4-15)28(29)30)9-20(24)23(22)32-13-16-2-5-18(25)11-21(16)26/h2-11H,13H2,1H3/b17-8-
• InChIKey: BXIYLAFENDCJCL-IUXPMGMMSA-N
• XLogP: 7.32
• TPSA: 85.39 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.19
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile?

The IUPAC name of (E)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile (CID 98098576) is (E)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile.

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

The canonical SMILES for (E)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile is COc1cc(/C=C(/C#N)c2ccc([N+](=O)[O-])cc2)cc(Br)c1OCc1ccc(Cl)cc1Cl.

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

The InChIKey is BXIYLAFENDCJCL-IUXPMGMMSA-N. The full InChI is InChI=1S/C23H15BrCl2N2O4/c1-31-22-10-14(8-17(12-27)15-3-6-19(7-4-15)28(29)30)9-20(24)23(22)32-13-16-2-5-18(25)11-21(16)26/h2-11H,13H2,1H3/b17-8-.

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

(E)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile has a molecular weight of 534.19 g/mol, XLogP of 7.32, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 98098576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).