4-chloro-N-[1-[2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide

C29H31Cl2N3O4 — CID 5109361

About 4-chloro-N-[1-[2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide

4-chloro-N-[1-[2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide (PubChem CID 5109361) has the molecular formula C29H31Cl2N3O4 and a molecular weight of 556.49 g/mol. Its IUPAC name is 4-chloro-N-[1-[2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[1-[2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide
• PubChem CID: 5109361
• Molecular Formula: C29H31Cl2N3O4
• Molecular Weight: 556.49 g/mol
• Exact Mass: 555.17
• IUPAC Name: 4-chloro-N-[1-[2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide
• SMILES: CCOc1cc(C=NNC(=O)C(CC(C)C)NC(=O)c2ccc(Cl)cc2)ccc1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C29H31Cl2N3O4/c1-4-37-27-16-21(7-14-26(27)38-18-20-5-10-23(30)11-6-20)17-32-34-29(36)25(15-19(2)3)33-28(35)22-8-12-24(31)13-9-22/h5-14,16-17,19,25H,4,15,18H2,1-3H3,(H,33,35)(H,34,36)
• InChIKey: ZYIXYIRMUNOTOV-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 89.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.49
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
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 4-chloro-N-[1-[2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide?

The IUPAC name of 4-chloro-N-[1-[2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide (CID 5109361) is 4-chloro-N-[1-[2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide.

What is the SMILES notation for 4-chloro-N-[1-[2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide?

The canonical SMILES for 4-chloro-N-[1-[2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide is CCOc1cc(C=NNC(=O)C(CC(C)C)NC(=O)c2ccc(Cl)cc2)ccc1OCc1ccc(Cl)cc1.

What is the InChIKey of 4-chloro-N-[1-[2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide?

The InChIKey is ZYIXYIRMUNOTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31Cl2N3O4/c1-4-37-27-16-21(7-14-26(27)38-18-20-5-10-23(30)11-6-20)17-32-34-29(36)25(15-19(2)3)33-28(35)22-8-12-24(31)13-9-22/h5-14,16-17,19,25H,4,15,18H2,1-3H3,(H,33,35)(H,34,36).

What are the key properties of 4-chloro-N-[1-[2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide?

4-chloro-N-[1-[2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide has a molecular weight of 556.49 g/mol, XLogP of 6.27, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[1-[2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide is sourced from PubChem (CID 5109361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).