3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide

C24H21BrN2O4 — CID 4992063

About 3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide

3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide (PubChem CID 4992063) has the molecular formula C24H21BrN2O4 and a molecular weight of 481.35 g/mol. Its IUPAC name is 3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide.

Molecular Properties

• Compound Name: 3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
• PubChem CID: 4992063
• Molecular Formula: C24H21BrN2O4
• Molecular Weight: 481.35 g/mol
• Exact Mass: 480.07
• IUPAC Name: 3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
• SMILES: CCOc1cc(C=C(C#N)C(=O)NCc2ccco2)ccc1OCc1ccc(Br)cc1
• InChI: InChI=1S/C24H21BrN2O4/c1-2-29-23-13-18(7-10-22(23)31-16-17-5-8-20(25)9-6-17)12-19(14-26)24(28)27-15-21-4-3-11-30-21/h3-13H,2,15-16H2,1H3,(H,27,28)
• InChIKey: YZHJYDHIAXMADS-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 84.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.35
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide?

The IUPAC name of 3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide (CID 4992063) is 3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide.

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

The canonical SMILES for 3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide is CCOc1cc(C=C(C#N)C(=O)NCc2ccco2)ccc1OCc1ccc(Br)cc1.

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

The InChIKey is YZHJYDHIAXMADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN2O4/c1-2-29-23-13-18(7-10-22(23)31-16-17-5-8-20(25)9-6-17)12-19(14-26)24(28)27-15-21-4-3-11-30-21/h3-13H,2,15-16H2,1H3,(H,27,28).

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

3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide has a molecular weight of 481.35 g/mol, XLogP of 5.24, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 4992063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).