(Z)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-cyano-N-(2-fluoro-5-nitrophenyl)prop-2-enamide

C24H17BrFN3O5 — CID 1128303

About (Z)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-cyano-N-(2-fluoro-5-nitrophenyl)prop-2-enamide

(Z)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-cyano-N-(2-fluoro-5-nitrophenyl)prop-2-enamide (PubChem CID 1128303) has the molecular formula C24H17BrFN3O5 and a molecular weight of 526.32 g/mol. Its IUPAC name is (Z)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-cyano-N-(2-fluoro-5-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-cyano-N-(2-fluoro-5-nitrophenyl)prop-2-enamide
• PubChem CID: 1128303
• Molecular Formula: C24H17BrFN3O5
• Molecular Weight: 526.32 g/mol
• Exact Mass: 525.03
• IUPAC Name: (Z)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-cyano-N-(2-fluoro-5-nitrophenyl)prop-2-enamide
• SMILES: COc1cc(/C=C(/C#N)C(=O)Nc2cc([N+](=O)[O-])ccc2F)cc(Br)c1OCc1ccccc1
• InChI: InChI=1S/C24H17BrFN3O5/c1-33-22-11-16(10-19(25)23(22)34-14-15-5-3-2-4-6-15)9-17(13-27)24(30)28-21-12-18(29(31)32)7-8-20(21)26/h2-12H,14H2,1H3,(H,28,30)/b17-9-
• InChIKey: VOTURVBFXZUDST-MFOYZWKCSA-N
• XLogP: 5.63
• TPSA: 114.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.32
LogP ≤ 5	5.63
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 (Z)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-cyano-N-(2-fluoro-5-nitrophenyl)prop-2-enamide?

The IUPAC name of (Z)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-cyano-N-(2-fluoro-5-nitrophenyl)prop-2-enamide (CID 1128303) is (Z)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-cyano-N-(2-fluoro-5-nitrophenyl)prop-2-enamide.

What is the SMILES notation for (Z)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-cyano-N-(2-fluoro-5-nitrophenyl)prop-2-enamide?

The canonical SMILES for (Z)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-cyano-N-(2-fluoro-5-nitrophenyl)prop-2-enamide is COc1cc(/C=C(/C#N)C(=O)Nc2cc([N+](=O)[O-])ccc2F)cc(Br)c1OCc1ccccc1.

What is the InChIKey of (Z)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-cyano-N-(2-fluoro-5-nitrophenyl)prop-2-enamide?

The InChIKey is VOTURVBFXZUDST-MFOYZWKCSA-N. The full InChI is InChI=1S/C24H17BrFN3O5/c1-33-22-11-16(10-19(25)23(22)34-14-15-5-3-2-4-6-15)9-17(13-27)24(30)28-21-12-18(29(31)32)7-8-20(21)26/h2-12H,14H2,1H3,(H,28,30)/b17-9-.

What are the key properties of (Z)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-cyano-N-(2-fluoro-5-nitrophenyl)prop-2-enamide?

(Z)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-cyano-N-(2-fluoro-5-nitrophenyl)prop-2-enamide has a molecular weight of 526.32 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-cyano-N-(2-fluoro-5-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 1128303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).