3-chloro-4-hydroxy-N-[(Z)-[2-methyl-4-[2-oxo-2-(4-propan-2-ylanilino)ethoxy]phenyl]methylideneamino]benzamide

C26H26ClN3O4 — CID 91205707

About 3-chloro-4-hydroxy-N-[(Z)-[2-methyl-4-[2-oxo-2-(4-propan-2-ylanilino)ethoxy]phenyl]methylideneamino]benzamide

3-chloro-4-hydroxy-N-[(Z)-[2-methyl-4-[2-oxo-2-(4-propan-2-ylanilino)ethoxy]phenyl]methylideneamino]benzamide (PubChem CID 91205707) has the molecular formula C26H26ClN3O4 and a molecular weight of 479.96 g/mol. Its IUPAC name is 3-chloro-4-hydroxy-N-[(Z)-[2-methyl-4-[2-oxo-2-(4-propan-2-ylanilino)ethoxy]phenyl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 3-chloro-4-hydroxy-N-[(Z)-[2-methyl-4-[2-oxo-2-(4-propan-2-ylanilino)ethoxy]phenyl]methylideneamino]benzamide
• PubChem CID: 91205707
• Molecular Formula: C26H26ClN3O4
• Molecular Weight: 479.96 g/mol
• Exact Mass: 479.16
• IUPAC Name: 3-chloro-4-hydroxy-N-[(Z)-[2-methyl-4-[2-oxo-2-(4-propan-2-ylanilino)ethoxy]phenyl]methylideneamino]benzamide
• SMILES: Cc1cc(OCC(=O)Nc2ccc(C(C)C)cc2)ccc1/C=N\NC(=O)c1ccc(O)c(Cl)c1
• InChI: InChI=1S/C26H26ClN3O4/c1-16(2)18-4-8-21(9-5-18)29-25(32)15-34-22-10-6-20(17(3)12-22)14-28-30-26(33)19-7-11-24(31)23(27)13-19/h4-14,16,31H,15H2,1-3H3,(H,29,32)(H,30,33)/b28-14-
• InChIKey: NMJUXOWGPXDMFM-MUXKCCDJSA-N
• XLogP: 5.26
• TPSA: 100.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.96
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-chloro-4-hydroxy-N-[(Z)-[2-methyl-4-[2-oxo-2-(4-propan-2-ylanilino)ethoxy]phenyl]methylideneamino]benzamide?

The IUPAC name of 3-chloro-4-hydroxy-N-[(Z)-[2-methyl-4-[2-oxo-2-(4-propan-2-ylanilino)ethoxy]phenyl]methylideneamino]benzamide (CID 91205707) is 3-chloro-4-hydroxy-N-[(Z)-[2-methyl-4-[2-oxo-2-(4-propan-2-ylanilino)ethoxy]phenyl]methylideneamino]benzamide.

What is the SMILES notation for 3-chloro-4-hydroxy-N-[(Z)-[2-methyl-4-[2-oxo-2-(4-propan-2-ylanilino)ethoxy]phenyl]methylideneamino]benzamide?

The canonical SMILES for 3-chloro-4-hydroxy-N-[(Z)-[2-methyl-4-[2-oxo-2-(4-propan-2-ylanilino)ethoxy]phenyl]methylideneamino]benzamide is Cc1cc(OCC(=O)Nc2ccc(C(C)C)cc2)ccc1/C=N\NC(=O)c1ccc(O)c(Cl)c1.

What is the InChIKey of 3-chloro-4-hydroxy-N-[(Z)-[2-methyl-4-[2-oxo-2-(4-propan-2-ylanilino)ethoxy]phenyl]methylideneamino]benzamide?

The InChIKey is NMJUXOWGPXDMFM-MUXKCCDJSA-N. The full InChI is InChI=1S/C26H26ClN3O4/c1-16(2)18-4-8-21(9-5-18)29-25(32)15-34-22-10-6-20(17(3)12-22)14-28-30-26(33)19-7-11-24(31)23(27)13-19/h4-14,16,31H,15H2,1-3H3,(H,29,32)(H,30,33)/b28-14-.

What are the key properties of 3-chloro-4-hydroxy-N-[(Z)-[2-methyl-4-[2-oxo-2-(4-propan-2-ylanilino)ethoxy]phenyl]methylideneamino]benzamide?

3-chloro-4-hydroxy-N-[(Z)-[2-methyl-4-[2-oxo-2-(4-propan-2-ylanilino)ethoxy]phenyl]methylideneamino]benzamide has a molecular weight of 479.96 g/mol, XLogP of 5.26, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-hydroxy-N-[(Z)-[2-methyl-4-[2-oxo-2-(4-propan-2-ylanilino)ethoxy]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 91205707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).