ethanimidoyl 4-[2-[5-(4-chloro-3,5-dimethoxyphenyl)furan-2-yl]-1-ethoxy-2-oxoethyl]benzenecarboximidate

C25H25ClN2O6 — CID 137448321

About ethanimidoyl 4-[2-[5-(4-chloro-3,5-dimethoxyphenyl)furan-2-yl]-1-ethoxy-2-oxoethyl]benzenecarboximidate

ethanimidoyl 4-[2-[5-(4-chloro-3,5-dimethoxyphenyl)furan-2-yl]-1-ethoxy-2-oxoethyl]benzenecarboximidate (PubChem CID 137448321) has the molecular formula C25H25ClN2O6 and a molecular weight of 484.94 g/mol. Its IUPAC name is ethanimidoyl 4-[2-[5-(4-chloro-3,5-dimethoxyphenyl)furan-2-yl]-1-ethoxy-2-oxoethyl]benzenecarboximidate.

Molecular Properties

• Compound Name: ethanimidoyl 4-[2-[5-(4-chloro-3,5-dimethoxyphenyl)furan-2-yl]-1-ethoxy-2-oxoethyl]benzenecarboximidate
• PubChem CID: 137448321
• Molecular Formula: C25H25ClN2O6
• Molecular Weight: 484.94 g/mol
• Exact Mass: 484.14
• IUPAC Name: ethanimidoyl 4-[2-[5-(4-chloro-3,5-dimethoxyphenyl)furan-2-yl]-1-ethoxy-2-oxoethyl]benzenecarboximidate
• SMILES: [H]/N=C(\O/C(C)=N/[H])c1ccc(C(OCC)C(=O)c2ccc(-c3cc(OC)c(Cl)c(OC)c3)o2)cc1
• InChI: InChI=1S/C25H25ClN2O6/c1-5-32-24(15-6-8-16(9-7-15)25(28)33-14(2)27)23(29)19-11-10-18(34-19)17-12-20(30-3)22(26)21(13-17)31-4/h6-13,24,27-28H,5H2,1-4H3/b27-14+,28-25-
• InChIKey: QXLCXHUDSRLEJG-CJVXNKBJSA-N
• XLogP: 5.92
• TPSA: 114.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.94
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethanimidoyl 4-[2-[5-(4-chloro-3,5-dimethoxyphenyl)furan-2-yl]-1-ethoxy-2-oxoethyl]benzenecarboximidate?

The IUPAC name of ethanimidoyl 4-[2-[5-(4-chloro-3,5-dimethoxyphenyl)furan-2-yl]-1-ethoxy-2-oxoethyl]benzenecarboximidate (CID 137448321) is ethanimidoyl 4-[2-[5-(4-chloro-3,5-dimethoxyphenyl)furan-2-yl]-1-ethoxy-2-oxoethyl]benzenecarboximidate.

What is the SMILES notation for ethanimidoyl 4-[2-[5-(4-chloro-3,5-dimethoxyphenyl)furan-2-yl]-1-ethoxy-2-oxoethyl]benzenecarboximidate?

The canonical SMILES for ethanimidoyl 4-[2-[5-(4-chloro-3,5-dimethoxyphenyl)furan-2-yl]-1-ethoxy-2-oxoethyl]benzenecarboximidate is [H]/N=C(\O/C(C)=N/[H])c1ccc(C(OCC)C(=O)c2ccc(-c3cc(OC)c(Cl)c(OC)c3)o2)cc1.

What is the InChIKey of ethanimidoyl 4-[2-[5-(4-chloro-3,5-dimethoxyphenyl)furan-2-yl]-1-ethoxy-2-oxoethyl]benzenecarboximidate?

The InChIKey is QXLCXHUDSRLEJG-CJVXNKBJSA-N. The full InChI is InChI=1S/C25H25ClN2O6/c1-5-32-24(15-6-8-16(9-7-15)25(28)33-14(2)27)23(29)19-11-10-18(34-19)17-12-20(30-3)22(26)21(13-17)31-4/h6-13,24,27-28H,5H2,1-4H3/b27-14+,28-25-.

What are the key properties of ethanimidoyl 4-[2-[5-(4-chloro-3,5-dimethoxyphenyl)furan-2-yl]-1-ethoxy-2-oxoethyl]benzenecarboximidate?

ethanimidoyl 4-[2-[5-(4-chloro-3,5-dimethoxyphenyl)furan-2-yl]-1-ethoxy-2-oxoethyl]benzenecarboximidate has a molecular weight of 484.94 g/mol, XLogP of 5.92, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethanimidoyl 4-[2-[5-(4-chloro-3,5-dimethoxyphenyl)furan-2-yl]-1-ethoxy-2-oxoethyl]benzenecarboximidate is sourced from PubChem (CID 137448321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).