3-[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide

C25H19BrN4O7 — CID 3624457

About 3-[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide

3-[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide (PubChem CID 3624457) has the molecular formula C25H19BrN4O7 and a molecular weight of 567.35 g/mol. Its IUPAC name is 3-[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: 3-[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide
• PubChem CID: 3624457
• Molecular Formula: C25H19BrN4O7
• Molecular Weight: 567.35 g/mol
• Exact Mass: 566.04
• IUPAC Name: 3-[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide
• SMILES: CCc1ccc(NC(=O)C(C#N)=Cc2cc(Br)c(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(OC)c2)cc1
• InChI: InChI=1S/C25H19BrN4O7/c1-3-15-4-6-18(7-5-15)28-25(31)17(14-27)10-16-11-20(26)24(23(12-16)36-2)37-22-9-8-19(29(32)33)13-21(22)30(34)35/h4-13H,3H2,1-2H3,(H,28,31)
• InChIKey: VSHDFFGFCDBFDD-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 157.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.35
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 3-[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide?

The IUPAC name of 3-[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide (CID 3624457) is 3-[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide.

What is the SMILES notation for 3-[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide?

The canonical SMILES for 3-[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide is CCc1ccc(NC(=O)C(C#N)=Cc2cc(Br)c(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(OC)c2)cc1.

What is the InChIKey of 3-[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide?

The InChIKey is VSHDFFGFCDBFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrN4O7/c1-3-15-4-6-18(7-5-15)28-25(31)17(14-27)10-16-11-20(26)24(23(12-16)36-2)37-22-9-8-19(29(32)33)13-21(22)30(34)35/h4-13H,3H2,1-2H3,(H,28,31).

What are the key properties of 3-[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide?

3-[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide has a molecular weight of 567.35 g/mol, XLogP of 6.17, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide is sourced from PubChem (CID 3624457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).