2-[2-iodo-6-methoxy-4-[(Z)-[1-(3-methoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide

C30H28IN3O8 — CID 126279312

About 2-[2-iodo-6-methoxy-4-[(Z)-[1-(3-methoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide

2-[2-iodo-6-methoxy-4-[(Z)-[1-(3-methoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide (PubChem CID 126279312) has the molecular formula C30H28IN3O8 and a molecular weight of 685.47 g/mol. Its IUPAC name is 2-[2-iodo-6-methoxy-4-[(Z)-[1-(3-methoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[2-iodo-6-methoxy-4-[(Z)-[1-(3-methoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide
• PubChem CID: 126279312
• Molecular Formula: C30H28IN3O8
• Molecular Weight: 685.47 g/mol
• Exact Mass: 685.09
• IUPAC Name: 2-[2-iodo-6-methoxy-4-[(Z)-[1-(3-methoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide
• SMILES: CCCOc1ccc(N2C(=O)NC(=O)/C(=C/c3cc(I)c(OCC(=O)Nc4ccccc4)c(OC)c3)C2=O)cc1OC
• InChI: InChI=1S/C30H28IN3O8/c1-4-12-41-23-11-10-20(16-24(23)39-2)34-29(37)21(28(36)33-30(34)38)13-18-14-22(31)27(25(15-18)40-3)42-17-26(35)32-19-8-6-5-7-9-19/h5-11,13-16H,4,12,17H2,1-3H3,(H,32,35)(H,33,36,38)/b21-13-
• InChIKey: VVSJFHONYBISNB-BKUYFWCQSA-N
• XLogP: 4.78
• TPSA: 132.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	685.47
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-iodo-6-methoxy-4-[(Z)-[1-(3-methoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide?

The IUPAC name of 2-[2-iodo-6-methoxy-4-[(Z)-[1-(3-methoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide (CID 126279312) is 2-[2-iodo-6-methoxy-4-[(Z)-[1-(3-methoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide.

What is the SMILES notation for 2-[2-iodo-6-methoxy-4-[(Z)-[1-(3-methoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide?

The canonical SMILES for 2-[2-iodo-6-methoxy-4-[(Z)-[1-(3-methoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide is CCCOc1ccc(N2C(=O)NC(=O)/C(=C/c3cc(I)c(OCC(=O)Nc4ccccc4)c(OC)c3)C2=O)cc1OC.

What is the InChIKey of 2-[2-iodo-6-methoxy-4-[(Z)-[1-(3-methoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide?

The InChIKey is VVSJFHONYBISNB-BKUYFWCQSA-N. The full InChI is InChI=1S/C30H28IN3O8/c1-4-12-41-23-11-10-20(16-24(23)39-2)34-29(37)21(28(36)33-30(34)38)13-18-14-22(31)27(25(15-18)40-3)42-17-26(35)32-19-8-6-5-7-9-19/h5-11,13-16H,4,12,17H2,1-3H3,(H,32,35)(H,33,36,38)/b21-13-.

What are the key properties of 2-[2-iodo-6-methoxy-4-[(Z)-[1-(3-methoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide?

2-[2-iodo-6-methoxy-4-[(Z)-[1-(3-methoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide has a molecular weight of 685.47 g/mol, XLogP of 4.78, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-iodo-6-methoxy-4-[(Z)-[1-(3-methoxy-4-propoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide is sourced from PubChem (CID 126279312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).