2-(1,3-benzodioxol-5-yl)-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]acetamide

C24H20BrIN2O5 — CID 126168423

About 2-(1,3-benzodioxol-5-yl)-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]acetamide

2-(1,3-benzodioxol-5-yl)-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]acetamide (PubChem CID 126168423) has the molecular formula C24H20BrIN2O5 and a molecular weight of 623.24 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-(1,3-benzodioxol-5-yl)-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]acetamide
• PubChem CID: 126168423
• Molecular Formula: C24H20BrIN2O5
• Molecular Weight: 623.24 g/mol
• Exact Mass: 621.96
• IUPAC Name: 2-(1,3-benzodioxol-5-yl)-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]acetamide
• SMILES: COc1cc(/C=N\NC(=O)Cc2ccc3c(c2)OCO3)cc(I)c1OCc1ccc(Br)cc1
• InChI: InChI=1S/C24H20BrIN2O5/c1-30-22-10-17(8-19(26)24(22)31-13-15-2-5-18(25)6-3-15)12-27-28-23(29)11-16-4-7-20-21(9-16)33-14-32-20/h2-10,12H,11,13-14H2,1H3,(H,28,29)/b27-12-
• InChIKey: RWSYNFHTZUTJOZ-PPDIBHTLSA-N
• XLogP: 5.06
• TPSA: 78.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.24
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 2-(1,3-benzodioxol-5-yl)-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]acetamide?

The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]acetamide (CID 126168423) is 2-(1,3-benzodioxol-5-yl)-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]acetamide.

What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]acetamide?

The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]acetamide is COc1cc(/C=N\NC(=O)Cc2ccc3c(c2)OCO3)cc(I)c1OCc1ccc(Br)cc1.

What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]acetamide?

The InChIKey is RWSYNFHTZUTJOZ-PPDIBHTLSA-N. The full InChI is InChI=1S/C24H20BrIN2O5/c1-30-22-10-17(8-19(26)24(22)31-13-15-2-5-18(25)6-3-15)12-27-28-23(29)11-16-4-7-20-21(9-16)33-14-32-20/h2-10,12H,11,13-14H2,1H3,(H,28,29)/b27-12-.

What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]acetamide?

2-(1,3-benzodioxol-5-yl)-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]acetamide has a molecular weight of 623.24 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzodioxol-5-yl)-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]acetamide is sourced from PubChem (CID 126168423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).