Ethane;propan-2-yl 2-[2-[2-tert-butyl-4-(2-phosphanylphenyl)phenoxy]ethyl-methylamino]acetate

C₂₆H₄₀NO₃P — CID 143123959

About Ethane;propan-2-yl 2-[2-[2-tert-butyl-4-(2-phosphanylphenyl)phenoxy]ethyl-methylamino]acetate

Ethane;propan-2-yl 2-[2-[2-tert-butyl-4-(2-phosphanylphenyl)phenoxy]ethyl-methylamino]acetate (PubChem CID 143123959) has the molecular formula C₂₆H₄₀NO₃P and a molecular weight of 445.58 g/mol. Its IUPAC name is ethane;propan-2-yl 2-[2-[2-tert-butyl-4-(2-phosphanylphenyl)phenoxy]ethyl-methylamino]acetate.

Molecular Properties

• Compound Name: Ethane;propan-2-yl 2-[2-[2-tert-butyl-4-(2-phosphanylphenyl)phenoxy]ethyl-methylamino]acetate
• PubChem CID: 143123959
• Molecular Formula: C₂₆H₄₀NO₃P
• Molecular Weight: 445.58 g/mol
• Exact Mass: 445.27
• IUPAC Name: ethane;propan-2-yl 2-[2-[2-tert-butyl-4-(2-phosphanylphenyl)phenoxy]ethyl-methylamino]acetate
• SMILES: CC.CC(C)OC(=O)CN(C)CCOc1ccc(-c2ccccc2P)cc1C(C)(C)C
• InChI: InChI=1S/C24H34NO3P.C2H6/c1-17(2)28-23(26)16-25(6)13-14-27-21-12-11-18(15-20(21)24(3,4)5)19-9-7-8-10-22(19)29;1-2/h7-12,15,17H,13-14,16,29H2,1-6H3;1-2H3
• InChIKey: XICCIXQUPNAVML-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.58
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Ethane;propan-2-yl 2-[2-[2-tert-butyl-4-(2-phosphanylphenyl)phenoxy]ethyl-methylamino]acetate?

The IUPAC name of Ethane;propan-2-yl 2-[2-[2-tert-butyl-4-(2-phosphanylphenyl)phenoxy]ethyl-methylamino]acetate (CID 143123959) is ethane;propan-2-yl 2-[2-[2-tert-butyl-4-(2-phosphanylphenyl)phenoxy]ethyl-methylamino]acetate.

What is the SMILES notation for Ethane;propan-2-yl 2-[2-[2-tert-butyl-4-(2-phosphanylphenyl)phenoxy]ethyl-methylamino]acetate?

The canonical SMILES for Ethane;propan-2-yl 2-[2-[2-tert-butyl-4-(2-phosphanylphenyl)phenoxy]ethyl-methylamino]acetate is CC.CC(C)OC(=O)CN(C)CCOc1ccc(-c2ccccc2P)cc1C(C)(C)C.

What is the InChIKey of Ethane;propan-2-yl 2-[2-[2-tert-butyl-4-(2-phosphanylphenyl)phenoxy]ethyl-methylamino]acetate?

The InChIKey is XICCIXQUPNAVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34NO3P.C2H6/c1-17(2)28-23(26)16-25(6)13-14-27-21-12-11-18(15-20(21)24(3,4)5)19-9-7-8-10-22(19)29;1-2/h7-12,15,17H,13-14,16,29H2,1-6H3;1-2H3.

What are the key properties of Ethane;propan-2-yl 2-[2-[2-tert-butyl-4-(2-phosphanylphenyl)phenoxy]ethyl-methylamino]acetate?

Ethane;propan-2-yl 2-[2-[2-tert-butyl-4-(2-phosphanylphenyl)phenoxy]ethyl-methylamino]acetate has a molecular weight of 445.58 g/mol, XLogP of 5.44, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Ethane;propan-2-yl 2-[2-[2-tert-butyl-4-(2-phosphanylphenyl)phenoxy]ethyl-methylamino]acetate is sourced from PubChem (CID 143123959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 143123959 — identifiers, structure, computed properties (public domain)

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