2-[2-[3-ethoxy-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]phenoxy]acetic acid

C19H27BO7 — CID 170816859

About 2-[2-[3-ethoxy-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]phenoxy]acetic acid

2-[2-[3-ethoxy-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]phenoxy]acetic acid (PubChem CID 170816859) has the molecular formula C19H27BO7 and a molecular weight of 378.23 g/mol. Its IUPAC name is 2-[2-[3-ethoxy-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[3-ethoxy-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]phenoxy]acetic acid
• PubChem CID: 170816859
• Molecular Formula: C19H27BO7
• Molecular Weight: 378.23 g/mol
• Exact Mass: 378.18
• IUPAC Name: 2-[2-[3-ethoxy-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]phenoxy]acetic acid
• SMILES: CCOC(=O)CC(B1OC(C)(C)C(C)(C)O1)c1ccccc1OCC(=O)O
• InChI: InChI=1S/C19H27BO7/c1-6-24-17(23)11-14(20-26-18(2,3)19(4,5)27-20)13-9-7-8-10-15(13)25-12-16(21)22/h7-10,14H,6,11-12H2,1-5H3,(H,21,22)
• InChIKey: RJYHBWFYCQFATE-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.23
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-ethoxy-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]phenoxy]acetic acid?

The IUPAC name of 2-[2-[3-ethoxy-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]phenoxy]acetic acid (CID 170816859) is 2-[2-[3-ethoxy-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[2-[3-ethoxy-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]phenoxy]acetic acid?

The canonical SMILES for 2-[2-[3-ethoxy-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]phenoxy]acetic acid is CCOC(=O)CC(B1OC(C)(C)C(C)(C)O1)c1ccccc1OCC(=O)O.

What is the InChIKey of 2-[2-[3-ethoxy-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]phenoxy]acetic acid?

The InChIKey is RJYHBWFYCQFATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BO7/c1-6-24-17(23)11-14(20-26-18(2,3)19(4,5)27-20)13-9-7-8-10-15(13)25-12-16(21)22/h7-10,14H,6,11-12H2,1-5H3,(H,21,22).

What are the key properties of 2-[2-[3-ethoxy-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]phenoxy]acetic acid?

2-[2-[3-ethoxy-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]phenoxy]acetic acid has a molecular weight of 378.23 g/mol, XLogP of 2.82, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-ethoxy-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]phenoxy]acetic acid is sourced from PubChem (CID 170816859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).