3,4-dichloro-N-[3-[2-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide

C22H24Cl2IN3O4 — CID 4553619

About 3,4-dichloro-N-[3-[2-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide

3,4-dichloro-N-[3-[2-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide (PubChem CID 4553619) has the molecular formula C22H24Cl2IN3O4 and a molecular weight of 592.26 g/mol. Its IUPAC name is 3,4-dichloro-N-[3-[2-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide.

Molecular Properties

• Compound Name: 3,4-dichloro-N-[3-[2-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide
• PubChem CID: 4553619
• Molecular Formula: C22H24Cl2IN3O4
• Molecular Weight: 592.26 g/mol
• Exact Mass: 591.02
• IUPAC Name: 3,4-dichloro-N-[3-[2-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide
• SMILES: CCCOc1c(I)cc(C=NNC(=O)CCNC(=O)c2ccc(Cl)c(Cl)c2)cc1OCC
• InChI: InChI=1S/C22H24Cl2IN3O4/c1-3-9-32-21-18(25)10-14(11-19(21)31-4-2)13-27-28-20(29)7-8-26-22(30)15-5-6-16(23)17(24)12-15/h5-6,10-13H,3-4,7-9H2,1-2H3,(H,26,30)(H,28,29)
• InChIKey: SHVHMMINRFRXJM-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 89.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.26
LogP ≤ 5	5.06
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 3,4-dichloro-N-[3-[2-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide?

The IUPAC name of 3,4-dichloro-N-[3-[2-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide (CID 4553619) is 3,4-dichloro-N-[3-[2-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide.

What is the SMILES notation for 3,4-dichloro-N-[3-[2-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide?

The canonical SMILES for 3,4-dichloro-N-[3-[2-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide is CCCOc1c(I)cc(C=NNC(=O)CCNC(=O)c2ccc(Cl)c(Cl)c2)cc1OCC.

What is the InChIKey of 3,4-dichloro-N-[3-[2-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide?

The InChIKey is SHVHMMINRFRXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2IN3O4/c1-3-9-32-21-18(25)10-14(11-19(21)31-4-2)13-27-28-20(29)7-8-26-22(30)15-5-6-16(23)17(24)12-15/h5-6,10-13H,3-4,7-9H2,1-2H3,(H,26,30)(H,28,29).

What are the key properties of 3,4-dichloro-N-[3-[2-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide?

3,4-dichloro-N-[3-[2-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide has a molecular weight of 592.26 g/mol, XLogP of 5.06, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dichloro-N-[3-[2-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide is sourced from PubChem (CID 4553619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).