methyl 5-[[4-[3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate

C24H19BrN2O6 — CID 3946798

About methyl 5-[[4-[3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate

methyl 5-[[4-[3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate (PubChem CID 3946798) has the molecular formula C24H19BrN2O6 and a molecular weight of 511.33 g/mol. Its IUPAC name is methyl 5-[[4-[3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[4-[3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate
• PubChem CID: 3946798
• Molecular Formula: C24H19BrN2O6
• Molecular Weight: 511.33 g/mol
• Exact Mass: 510.04
• IUPAC Name: methyl 5-[[4-[3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate
• SMILES: COC(=O)c1ccc(COc2ccc(C=C(C#N)C(=O)Nc3ccc(Br)cc3)cc2OC)o1
• InChI: InChI=1S/C24H19BrN2O6/c1-30-22-12-15(11-16(13-26)23(28)27-18-6-4-17(25)5-7-18)3-9-20(22)32-14-19-8-10-21(33-19)24(29)31-2/h3-12H,14H2,1-2H3,(H,27,28)
• InChIKey: LRAVKNORNSOHRL-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 110.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.33
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 methyl 5-[[4-[3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate?

The IUPAC name of methyl 5-[[4-[3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate (CID 3946798) is methyl 5-[[4-[3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate.

What is the SMILES notation for methyl 5-[[4-[3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate?

The canonical SMILES for methyl 5-[[4-[3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate is COC(=O)c1ccc(COc2ccc(C=C(C#N)C(=O)Nc3ccc(Br)cc3)cc2OC)o1.

What is the InChIKey of methyl 5-[[4-[3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate?

The InChIKey is LRAVKNORNSOHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrN2O6/c1-30-22-12-15(11-16(13-26)23(28)27-18-6-4-17(25)5-7-18)3-9-20(22)32-14-19-8-10-21(33-19)24(29)31-2/h3-12H,14H2,1-2H3,(H,27,28).

What are the key properties of methyl 5-[[4-[3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate?

methyl 5-[[4-[3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate has a molecular weight of 511.33 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[4-[3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate is sourced from PubChem (CID 3946798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).