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

C24H16BrFN4O7 — CID 4095705

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

3-[3-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide (PubChem CID 4095705) has the molecular formula C24H16BrFN4O7 and a molecular weight of 571.32 g/mol. Its IUPAC name is 3-[3-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: 3-[3-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
• PubChem CID: 4095705
• Molecular Formula: C24H16BrFN4O7
• Molecular Weight: 571.32 g/mol
• Exact Mass: 570.02
• IUPAC Name: 3-[3-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
• SMILES: CCOc1cc(C=C(C#N)C(=O)Nc2ccc(F)cc2)cc(Br)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
• InChI: InChI=1S/C24H16BrFN4O7/c1-2-36-22-11-14(9-15(13-27)24(31)28-17-5-3-16(26)4-6-17)10-19(25)23(22)37-21-8-7-18(29(32)33)12-20(21)30(34)35/h3-12H,2H2,1H3,(H,28,31)
• InChIKey: DLHQCAPZLSQUHH-UHFFFAOYSA-N
• XLogP: 6.14
• 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	571.32
LogP ≤ 5	6.14
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-ethoxyphenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide?

The IUPAC name of 3-[3-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide (CID 4095705) is 3-[3-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide.

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

The canonical SMILES for 3-[3-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide is CCOc1cc(C=C(C#N)C(=O)Nc2ccc(F)cc2)cc(Br)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].

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

The InChIKey is DLHQCAPZLSQUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16BrFN4O7/c1-2-36-22-11-14(9-15(13-27)24(31)28-17-5-3-16(26)4-6-17)10-19(25)23(22)37-21-8-7-18(29(32)33)12-20(21)30(34)35/h3-12H,2H2,1H3,(H,28,31).

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

3-[3-bromo-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide has a molecular weight of 571.32 g/mol, XLogP of 6.14, 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-ethoxyphenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 4095705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).