N-(4-fluorophenyl)-2-[2-iodo-6-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]acetamide

C32H33FINO6 — CID 126367415

About N-(4-fluorophenyl)-2-[2-iodo-6-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]acetamide

N-(4-fluorophenyl)-2-[2-iodo-6-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]acetamide (PubChem CID 126367415) has the molecular formula C32H33FINO6 and a molecular weight of 673.52 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[2-iodo-6-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(4-fluorophenyl)-2-[2-iodo-6-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]acetamide
• PubChem CID: 126367415
• Molecular Formula: C32H33FINO6
• Molecular Weight: 673.52 g/mol
• Exact Mass: 673.13
• IUPAC Name: N-(4-fluorophenyl)-2-[2-iodo-6-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]acetamide
• SMILES: COc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc(I)c1OCC(=O)Nc1ccc(F)cc1
• InChI: InChI=1S/C32H33FINO6/c1-31(2)12-21(36)28-24(14-31)41-25-15-32(3,4)13-22(37)29(25)27(28)17-10-20(34)30(23(11-17)39-5)40-16-26(38)35-19-8-6-18(33)7-9-19/h6-11,27H,12-16H2,1-5H3,(H,35,38)
• InChIKey: HOFRCDNWNRHRGQ-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 90.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.52
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[2-iodo-6-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]acetamide?

The IUPAC name of N-(4-fluorophenyl)-2-[2-iodo-6-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]acetamide (CID 126367415) is N-(4-fluorophenyl)-2-[2-iodo-6-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]acetamide.

What is the SMILES notation for N-(4-fluorophenyl)-2-[2-iodo-6-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]acetamide?

The canonical SMILES for N-(4-fluorophenyl)-2-[2-iodo-6-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]acetamide is COc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc(I)c1OCC(=O)Nc1ccc(F)cc1.

What is the InChIKey of N-(4-fluorophenyl)-2-[2-iodo-6-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]acetamide?

The InChIKey is HOFRCDNWNRHRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FINO6/c1-31(2)12-21(36)28-24(14-31)41-25-15-32(3,4)13-22(37)29(25)27(28)17-10-20(34)30(23(11-17)39-5)40-16-26(38)35-19-8-6-18(33)7-9-19/h6-11,27H,12-16H2,1-5H3,(H,35,38).

What are the key properties of N-(4-fluorophenyl)-2-[2-iodo-6-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]acetamide?

N-(4-fluorophenyl)-2-[2-iodo-6-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]acetamide has a molecular weight of 673.52 g/mol, XLogP of 6.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluorophenyl)-2-[2-iodo-6-methoxy-4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]acetamide is sourced from PubChem (CID 126367415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).