4-chloro-N-[(E)-[5-[[3-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-4-hydroxyphenyl]methyl]-2-hydroxyphenyl]methylideneamino]benzamide

C29H22Cl2N4O4 — CID 135505356

About 4-chloro-N-[(E)-[5-[[3-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-4-hydroxyphenyl]methyl]-2-hydroxyphenyl]methylideneamino]benzamide

4-chloro-N-[(E)-[5-[[3-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-4-hydroxyphenyl]methyl]-2-hydroxyphenyl]methylideneamino]benzamide (PubChem CID 135505356) has the molecular formula C29H22Cl2N4O4 and a molecular weight of 561.43 g/mol. Its IUPAC name is 4-chloro-N-[(E)-[5-[[3-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-4-hydroxyphenyl]methyl]-2-hydroxyphenyl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[(E)-[5-[[3-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-4-hydroxyphenyl]methyl]-2-hydroxyphenyl]methylideneamino]benzamide
• PubChem CID: 135505356
• Molecular Formula: C29H22Cl2N4O4
• Molecular Weight: 561.43 g/mol
• Exact Mass: 560.10
• IUPAC Name: 4-chloro-N-[(E)-[5-[[3-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-4-hydroxyphenyl]methyl]-2-hydroxyphenyl]methylideneamino]benzamide
• SMILES: O=C(N/N=C/c1cc(Cc2ccc(O)c(/C=N/NC(=O)c3ccc(Cl)cc3)c2)ccc1O)c1ccc(Cl)cc1
• InChI: InChI=1S/C29H22Cl2N4O4/c30-24-7-3-20(4-8-24)28(38)34-32-16-22-14-18(1-11-26(22)36)13-19-2-12-27(37)23(15-19)17-33-35-29(39)21-5-9-25(31)10-6-21/h1-12,14-17,36-37H,13H2,(H,34,38)(H,35,39)/b32-16+,33-17+
• InChIKey: QIYJVUIMDQBUDH-CBLSGYJOSA-N
• XLogP: 5.52
• TPSA: 123.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.43
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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 4-chloro-N-[(E)-[5-[[3-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-4-hydroxyphenyl]methyl]-2-hydroxyphenyl]methylideneamino]benzamide?

The IUPAC name of 4-chloro-N-[(E)-[5-[[3-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-4-hydroxyphenyl]methyl]-2-hydroxyphenyl]methylideneamino]benzamide (CID 135505356) is 4-chloro-N-[(E)-[5-[[3-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-4-hydroxyphenyl]methyl]-2-hydroxyphenyl]methylideneamino]benzamide.

What is the SMILES notation for 4-chloro-N-[(E)-[5-[[3-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-4-hydroxyphenyl]methyl]-2-hydroxyphenyl]methylideneamino]benzamide?

The canonical SMILES for 4-chloro-N-[(E)-[5-[[3-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-4-hydroxyphenyl]methyl]-2-hydroxyphenyl]methylideneamino]benzamide is O=C(N/N=C/c1cc(Cc2ccc(O)c(/C=N/NC(=O)c3ccc(Cl)cc3)c2)ccc1O)c1ccc(Cl)cc1.

What is the InChIKey of 4-chloro-N-[(E)-[5-[[3-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-4-hydroxyphenyl]methyl]-2-hydroxyphenyl]methylideneamino]benzamide?

The InChIKey is QIYJVUIMDQBUDH-CBLSGYJOSA-N. The full InChI is InChI=1S/C29H22Cl2N4O4/c30-24-7-3-20(4-8-24)28(38)34-32-16-22-14-18(1-11-26(22)36)13-19-2-12-27(37)23(15-19)17-33-35-29(39)21-5-9-25(31)10-6-21/h1-12,14-17,36-37H,13H2,(H,34,38)(H,35,39)/b32-16+,33-17+.

What are the key properties of 4-chloro-N-[(E)-[5-[[3-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-4-hydroxyphenyl]methyl]-2-hydroxyphenyl]methylideneamino]benzamide?

4-chloro-N-[(E)-[5-[[3-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-4-hydroxyphenyl]methyl]-2-hydroxyphenyl]methylideneamino]benzamide has a molecular weight of 561.43 g/mol, XLogP of 5.52, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[(E)-[5-[[3-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-4-hydroxyphenyl]methyl]-2-hydroxyphenyl]methylideneamino]benzamide is sourced from PubChem (CID 135505356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).