3,4-dichloro-N-[3-[2-[[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]-3-oxopropyl]benzamide

C27H25Cl2FN4O5 — CID 3895696

About 3,4-dichloro-N-[3-[2-[[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]-3-oxopropyl]benzamide

3,4-dichloro-N-[3-[2-[[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]-3-oxopropyl]benzamide (PubChem CID 3895696) has the molecular formula C27H25Cl2FN4O5 and a molecular weight of 575.42 g/mol. Its IUPAC name is 3,4-dichloro-N-[3-[2-[[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]-3-oxopropyl]benzamide.

Molecular Properties

• Compound Name: 3,4-dichloro-N-[3-[2-[[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]-3-oxopropyl]benzamide
• PubChem CID: 3895696
• Molecular Formula: C27H25Cl2FN4O5
• Molecular Weight: 575.42 g/mol
• Exact Mass: 574.12
• IUPAC Name: 3,4-dichloro-N-[3-[2-[[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]-3-oxopropyl]benzamide
• SMILES: CCOc1cc(C=NNC(=O)CCNC(=O)c2ccc(Cl)c(Cl)c2)ccc1OCC(=O)Nc1ccccc1F
• InChI: InChI=1S/C27H25Cl2FN4O5/c1-2-38-24-13-17(7-10-23(24)39-16-26(36)33-22-6-4-3-5-21(22)30)15-32-34-25(35)11-12-31-27(37)18-8-9-19(28)20(29)14-18/h3-10,13-15H,2,11-12,16H2,1H3,(H,31,37)(H,33,36)(H,34,35)
• InChIKey: FQXMPRVMYFRQJJ-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 118.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.42
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[3-[2-[[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]-3-oxopropyl]benzamide?

The IUPAC name of 3,4-dichloro-N-[3-[2-[[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]-3-oxopropyl]benzamide (CID 3895696) is 3,4-dichloro-N-[3-[2-[[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]-3-oxopropyl]benzamide.

What is the SMILES notation for 3,4-dichloro-N-[3-[2-[[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]-3-oxopropyl]benzamide?

The canonical SMILES for 3,4-dichloro-N-[3-[2-[[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]-3-oxopropyl]benzamide is CCOc1cc(C=NNC(=O)CCNC(=O)c2ccc(Cl)c(Cl)c2)ccc1OCC(=O)Nc1ccccc1F.

What is the InChIKey of 3,4-dichloro-N-[3-[2-[[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]-3-oxopropyl]benzamide?

The InChIKey is FQXMPRVMYFRQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2FN4O5/c1-2-38-24-13-17(7-10-23(24)39-16-26(36)33-22-6-4-3-5-21(22)30)15-32-34-25(35)11-12-31-27(37)18-8-9-19(28)20(29)14-18/h3-10,13-15H,2,11-12,16H2,1H3,(H,31,37)(H,33,36)(H,34,35).

What are the key properties of 3,4-dichloro-N-[3-[2-[[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]-3-oxopropyl]benzamide?

3,4-dichloro-N-[3-[2-[[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]-3-oxopropyl]benzamide has a molecular weight of 575.42 g/mol, XLogP of 4.82, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dichloro-N-[3-[2-[[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]hydrazinyl]-3-oxopropyl]benzamide is sourced from PubChem (CID 3895696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).