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

C24H15BrCl2N2O5 — CID 21381539

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

(E)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile (PubChem CID 21381539) has the molecular formula C24H15BrCl2N2O5 and a molecular weight of 562.20 g/mol. Its IUPAC name is (E)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile
• PubChem CID: 21381539
• Molecular Formula: C24H15BrCl2N2O5
• Molecular Weight: 562.20 g/mol
• Exact Mass: 559.95
• IUPAC Name: (E)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile
• SMILES: COc1cc(/C=C(\C#N)C(=O)c2cccc([N+](=O)[O-])c2)cc(Br)c1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C24H15BrCl2N2O5/c1-33-22-9-14(7-17(12-28)23(30)15-3-2-4-19(10-15)29(31)32)8-20(25)24(22)34-13-16-5-6-18(26)11-21(16)27/h2-11H,13H2,1H3/b17-7+
• InChIKey: GRLQVTFKXGWYJU-REZTVBANSA-N
• XLogP: 7.04
• TPSA: 102.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.20
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (E)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile (CID 21381539) is (E)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile.

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

The canonical SMILES for (E)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile is COc1cc(/C=C(\C#N)C(=O)c2cccc([N+](=O)[O-])c2)cc(Br)c1OCc1ccc(Cl)cc1Cl.

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

The InChIKey is GRLQVTFKXGWYJU-REZTVBANSA-N. The full InChI is InChI=1S/C24H15BrCl2N2O5/c1-33-22-9-14(7-17(12-28)23(30)15-3-2-4-19(10-15)29(31)32)8-20(25)24(22)34-13-16-5-6-18(26)11-21(16)27/h2-11H,13H2,1H3/b17-7+.

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

(E)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile has a molecular weight of 562.20 g/mol, XLogP of 7.04, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile is sourced from PubChem (CID 21381539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).