2-[2-[2,6-dichloro-4-[[(1-ethoxy-1-oxopropan-2-yl)oxy-phenoxyphosphoryl]methoxy]anilino]phenyl]acetic acid

C26H26Cl2NO8P — CID 59810136

About 2-[2-[2,6-dichloro-4-[[(1-ethoxy-1-oxopropan-2-yl)oxy-phenoxyphosphoryl]methoxy]anilino]phenyl]acetic acid

2-[2-[2,6-dichloro-4-[[(1-ethoxy-1-oxopropan-2-yl)oxy-phenoxyphosphoryl]methoxy]anilino]phenyl]acetic acid (PubChem CID 59810136) has the molecular formula C26H26Cl2NO8P and a molecular weight of 582.37 g/mol. Its IUPAC name is 2-[2-[2,6-dichloro-4-[[(1-ethoxy-1-oxopropan-2-yl)oxy-phenoxyphosphoryl]methoxy]anilino]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[2,6-dichloro-4-[[(1-ethoxy-1-oxopropan-2-yl)oxy-phenoxyphosphoryl]methoxy]anilino]phenyl]acetic acid
• PubChem CID: 59810136
• Molecular Formula: C26H26Cl2NO8P
• Molecular Weight: 582.37 g/mol
• Exact Mass: 581.08
• IUPAC Name: 2-[2-[2,6-dichloro-4-[[(1-ethoxy-1-oxopropan-2-yl)oxy-phenoxyphosphoryl]methoxy]anilino]phenyl]acetic acid
• SMILES: CCOC(=O)C(C)OP(=O)(COc1cc(Cl)c(Nc2ccccc2CC(=O)O)c(Cl)c1)Oc1ccccc1
• InChI: InChI=1S/C26H26Cl2NO8P/c1-3-34-26(32)17(2)36-38(33,37-19-10-5-4-6-11-19)16-35-20-14-21(27)25(22(28)15-20)29-23-12-8-7-9-18(23)13-24(30)31/h4-12,14-15,17,29H,3,13,16H2,1-2H3,(H,30,31)
• InChIKey: YUDAMEUINDQOMV-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 120.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.37
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2,6-dichloro-4-[[(1-ethoxy-1-oxopropan-2-yl)oxy-phenoxyphosphoryl]methoxy]anilino]phenyl]acetic acid?

The IUPAC name of 2-[2-[2,6-dichloro-4-[[(1-ethoxy-1-oxopropan-2-yl)oxy-phenoxyphosphoryl]methoxy]anilino]phenyl]acetic acid (CID 59810136) is 2-[2-[2,6-dichloro-4-[[(1-ethoxy-1-oxopropan-2-yl)oxy-phenoxyphosphoryl]methoxy]anilino]phenyl]acetic acid.

What is the SMILES notation for 2-[2-[2,6-dichloro-4-[[(1-ethoxy-1-oxopropan-2-yl)oxy-phenoxyphosphoryl]methoxy]anilino]phenyl]acetic acid?

The canonical SMILES for 2-[2-[2,6-dichloro-4-[[(1-ethoxy-1-oxopropan-2-yl)oxy-phenoxyphosphoryl]methoxy]anilino]phenyl]acetic acid is CCOC(=O)C(C)OP(=O)(COc1cc(Cl)c(Nc2ccccc2CC(=O)O)c(Cl)c1)Oc1ccccc1.

What is the InChIKey of 2-[2-[2,6-dichloro-4-[[(1-ethoxy-1-oxopropan-2-yl)oxy-phenoxyphosphoryl]methoxy]anilino]phenyl]acetic acid?

The InChIKey is YUDAMEUINDQOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2NO8P/c1-3-34-26(32)17(2)36-38(33,37-19-10-5-4-6-11-19)16-35-20-14-21(27)25(22(28)15-20)29-23-12-8-7-9-18(23)13-24(30)31/h4-12,14-15,17,29H,3,13,16H2,1-2H3,(H,30,31).

What are the key properties of 2-[2-[2,6-dichloro-4-[[(1-ethoxy-1-oxopropan-2-yl)oxy-phenoxyphosphoryl]methoxy]anilino]phenyl]acetic acid?

2-[2-[2,6-dichloro-4-[[(1-ethoxy-1-oxopropan-2-yl)oxy-phenoxyphosphoryl]methoxy]anilino]phenyl]acetic acid has a molecular weight of 582.37 g/mol, XLogP of 6.94, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2,6-dichloro-4-[[(1-ethoxy-1-oxopropan-2-yl)oxy-phenoxyphosphoryl]methoxy]anilino]phenyl]acetic acid is sourced from PubChem (CID 59810136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).