[2-[[5-(4-chlorophenyl)furan-2-yl]methylamino]-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate

C25H23ClN2O6 — CID 55462864

About [2-[[5-(4-chlorophenyl)furan-2-yl]methylamino]-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate

[2-[[5-(4-chlorophenyl)furan-2-yl]methylamino]-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate (PubChem CID 55462864) has the molecular formula C25H23ClN2O6 and a molecular weight of 482.92 g/mol. Its IUPAC name is [2-[[5-(4-chlorophenyl)furan-2-yl]methylamino]-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate.

Molecular Properties

• Compound Name: [2-[[5-(4-chlorophenyl)furan-2-yl]methylamino]-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
• PubChem CID: 55462864
• Molecular Formula: C25H23ClN2O6
• Molecular Weight: 482.92 g/mol
• Exact Mass: 482.12
• IUPAC Name: [2-[[5-(4-chlorophenyl)furan-2-yl]methylamino]-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
• SMILES: CC1Oc2ccccc2N(CCC(=O)OCC(=O)NCc2ccc(-c3ccc(Cl)cc3)o2)C1=O
• InChI: InChI=1S/C25H23ClN2O6/c1-16-25(31)28(20-4-2-3-5-22(20)33-16)13-12-24(30)32-15-23(29)27-14-19-10-11-21(34-19)17-6-8-18(26)9-7-17/h2-11,16H,12-15H2,1H3,(H,27,29)
• InChIKey: ZDCPIIXWFPDXFA-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 98.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.92
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[[5-(4-chlorophenyl)furan-2-yl]methylamino]-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate?

The IUPAC name of [2-[[5-(4-chlorophenyl)furan-2-yl]methylamino]-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate (CID 55462864) is [2-[[5-(4-chlorophenyl)furan-2-yl]methylamino]-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate.

What is the SMILES notation for [2-[[5-(4-chlorophenyl)furan-2-yl]methylamino]-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate?

The canonical SMILES for [2-[[5-(4-chlorophenyl)furan-2-yl]methylamino]-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate is CC1Oc2ccccc2N(CCC(=O)OCC(=O)NCc2ccc(-c3ccc(Cl)cc3)o2)C1=O.

What is the InChIKey of [2-[[5-(4-chlorophenyl)furan-2-yl]methylamino]-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate?

The InChIKey is ZDCPIIXWFPDXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O6/c1-16-25(31)28(20-4-2-3-5-22(20)33-16)13-12-24(30)32-15-23(29)27-14-19-10-11-21(34-19)17-6-8-18(26)9-7-17/h2-11,16H,12-15H2,1H3,(H,27,29).

What are the key properties of [2-[[5-(4-chlorophenyl)furan-2-yl]methylamino]-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate?

[2-[[5-(4-chlorophenyl)furan-2-yl]methylamino]-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate has a molecular weight of 482.92 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[5-(4-chlorophenyl)furan-2-yl]methylamino]-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate is sourced from PubChem (CID 55462864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).