(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(3-nitrophenyl)prop-2-enamide

C24H20BrClN2O5 — CID 53267018

About (E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(3-nitrophenyl)prop-2-enamide

(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(3-nitrophenyl)prop-2-enamide (PubChem CID 53267018) has the molecular formula C24H20BrClN2O5 and a molecular weight of 531.79 g/mol. Its IUPAC name is (E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(3-nitrophenyl)prop-2-enamide
• PubChem CID: 53267018
• Molecular Formula: C24H20BrClN2O5
• Molecular Weight: 531.79 g/mol
• Exact Mass: 530.02
• IUPAC Name: (E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(3-nitrophenyl)prop-2-enamide
• SMILES: CCOc1cc(/C=C/C(=O)Nc2cccc([N+](=O)[O-])c2)cc(Br)c1OCc1ccccc1Cl
• InChI: InChI=1S/C24H20BrClN2O5/c1-2-32-22-13-16(10-11-23(29)27-18-7-5-8-19(14-18)28(30)31)12-20(25)24(22)33-15-17-6-3-4-9-21(17)26/h3-14H,2,15H2,1H3,(H,27,29)/b11-10+
• InChIKey: BHKLATFMGKUYLF-ZHACJKMWSA-N
• XLogP: 6.64
• TPSA: 90.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.79
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(3-nitrophenyl)prop-2-enamide?

The IUPAC name of (E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(3-nitrophenyl)prop-2-enamide (CID 53267018) is (E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(3-nitrophenyl)prop-2-enamide.

What is the SMILES notation for (E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(3-nitrophenyl)prop-2-enamide?

The canonical SMILES for (E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(3-nitrophenyl)prop-2-enamide is CCOc1cc(/C=C/C(=O)Nc2cccc([N+](=O)[O-])c2)cc(Br)c1OCc1ccccc1Cl.

What is the InChIKey of (E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(3-nitrophenyl)prop-2-enamide?

The InChIKey is BHKLATFMGKUYLF-ZHACJKMWSA-N. The full InChI is InChI=1S/C24H20BrClN2O5/c1-2-32-22-13-16(10-11-23(29)27-18-7-5-8-19(14-18)28(30)31)12-20(25)24(22)33-15-17-6-3-4-9-21(17)26/h3-14H,2,15H2,1H3,(H,27,29)/b11-10+.

What are the key properties of (E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(3-nitrophenyl)prop-2-enamide?

(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(3-nitrophenyl)prop-2-enamide has a molecular weight of 531.79 g/mol, XLogP of 6.64, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 53267018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).