(E)-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(4-nitrophenyl)prop-2-enamide

C24H18BrN3O5 — CID 6113269

About (E)-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(4-nitrophenyl)prop-2-enamide

(E)-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(4-nitrophenyl)prop-2-enamide (PubChem CID 6113269) has the molecular formula C24H18BrN3O5 and a molecular weight of 508.33 g/mol. Its IUPAC name is (E)-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(4-nitrophenyl)prop-2-enamide
• PubChem CID: 6113269
• Molecular Formula: C24H18BrN3O5
• Molecular Weight: 508.33 g/mol
• Exact Mass: 507.04
• IUPAC Name: (E)-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(4-nitrophenyl)prop-2-enamide
• SMILES: COc1cccc(/C=C(\C#N)C(=O)Nc2ccc([N+](=O)[O-])cc2)c1OCc1ccc(Br)cc1
• InChI: InChI=1S/C24H18BrN3O5/c1-32-22-4-2-3-17(23(22)33-15-16-5-7-19(25)8-6-16)13-18(14-26)24(29)27-20-9-11-21(12-10-20)28(30)31/h2-13H,15H2,1H3,(H,27,29)/b18-13+
• InChIKey: ZVHAJPVXJBKIDK-QGOAFFKASA-N
• XLogP: 5.49
• TPSA: 114.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.33
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
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-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(4-nitrophenyl)prop-2-enamide?

The IUPAC name of (E)-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(4-nitrophenyl)prop-2-enamide (CID 6113269) is (E)-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(4-nitrophenyl)prop-2-enamide.

What is the SMILES notation for (E)-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(4-nitrophenyl)prop-2-enamide?

The canonical SMILES for (E)-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(4-nitrophenyl)prop-2-enamide is COc1cccc(/C=C(\C#N)C(=O)Nc2ccc([N+](=O)[O-])cc2)c1OCc1ccc(Br)cc1.

What is the InChIKey of (E)-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(4-nitrophenyl)prop-2-enamide?

The InChIKey is ZVHAJPVXJBKIDK-QGOAFFKASA-N. The full InChI is InChI=1S/C24H18BrN3O5/c1-32-22-4-2-3-17(23(22)33-15-16-5-7-19(25)8-6-16)13-18(14-26)24(29)27-20-9-11-21(12-10-20)28(30)31/h2-13H,15H2,1H3,(H,27,29)/b18-13+.

What are the key properties of (E)-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(4-nitrophenyl)prop-2-enamide?

(E)-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(4-nitrophenyl)prop-2-enamide has a molecular weight of 508.33 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 6113269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).