3-chloro-N-[1-[2-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide

C24H29ClIN3O4 — CID 3354429

About 3-chloro-N-[1-[2-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide

3-chloro-N-[1-[2-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 3354429) has the molecular formula C24H29ClIN3O4 and a molecular weight of 585.87 g/mol. Its IUPAC name is 3-chloro-N-[1-[2-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[1-[2-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
• PubChem CID: 3354429
• Molecular Formula: C24H29ClIN3O4
• Molecular Weight: 585.87 g/mol
• Exact Mass: 585.09
• IUPAC Name: 3-chloro-N-[1-[2-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
• SMILES: CCOc1cc(C=NNC(=O)C(NC(=O)c2cccc(Cl)c2)C(C)C)cc(I)c1OC(C)C
• InChI: InChI=1S/C24H29ClIN3O4/c1-6-32-20-11-16(10-19(26)22(20)33-15(4)5)13-27-29-24(31)21(14(2)3)28-23(30)17-8-7-9-18(25)12-17/h7-15,21H,6H2,1-5H3,(H,28,30)(H,29,31)
• InChIKey: UBKWFKGYOQUJIH-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 89.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.87
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-[2-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?

The IUPAC name of 3-chloro-N-[1-[2-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide (CID 3354429) is 3-chloro-N-[1-[2-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide.

What is the SMILES notation for 3-chloro-N-[1-[2-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?

The canonical SMILES for 3-chloro-N-[1-[2-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide is CCOc1cc(C=NNC(=O)C(NC(=O)c2cccc(Cl)c2)C(C)C)cc(I)c1OC(C)C.

What is the InChIKey of 3-chloro-N-[1-[2-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?

The InChIKey is UBKWFKGYOQUJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClIN3O4/c1-6-32-20-11-16(10-19(26)22(20)33-15(4)5)13-27-29-24(31)21(14(2)3)28-23(30)17-8-7-9-18(25)12-17/h7-15,21H,6H2,1-5H3,(H,28,30)(H,29,31).

What are the key properties of 3-chloro-N-[1-[2-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?

3-chloro-N-[1-[2-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 585.87 g/mol, XLogP of 5.04, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[1-[2-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 3354429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).