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

C24H18BrFN2O3 — CID 4056064

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

3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide (PubChem CID 4056064) has the molecular formula C24H18BrFN2O3 and a molecular weight of 481.32 g/mol. Its IUPAC name is 3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: 3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide
• PubChem CID: 4056064
• Molecular Formula: C24H18BrFN2O3
• Molecular Weight: 481.32 g/mol
• Exact Mass: 480.05
• IUPAC Name: 3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide
• SMILES: COc1cccc(C=C(C#N)C(=O)Nc2ccccc2F)c1OCc1ccc(Br)cc1
• InChI: InChI=1S/C24H18BrFN2O3/c1-30-22-8-4-5-17(23(22)31-15-16-9-11-19(25)12-10-16)13-18(14-27)24(29)28-21-7-3-2-6-20(21)26/h2-13H,15H2,1H3,(H,28,29)
• InChIKey: MZLBHUWXWSHCTL-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 71.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.32
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide?

The IUPAC name of 3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide (CID 4056064) is 3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide.

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

The canonical SMILES for 3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide is COc1cccc(C=C(C#N)C(=O)Nc2ccccc2F)c1OCc1ccc(Br)cc1.

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

The InChIKey is MZLBHUWXWSHCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrFN2O3/c1-30-22-8-4-5-17(23(22)31-15-16-9-11-19(25)12-10-16)13-18(14-27)24(29)28-21-7-3-2-6-20(21)26/h2-13H,15H2,1H3,(H,28,29).

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

3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide has a molecular weight of 481.32 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 4056064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).