propan-2-yl 2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoate

C32H41NO5S — CID 142223958

About propan-2-yl 2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoate

propan-2-yl 2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoate (PubChem CID 142223958) has the molecular formula C32H41NO5S and a molecular weight of 551.75 g/mol. Its IUPAC name is propan-2-yl 2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoate
• PubChem CID: 142223958
• Molecular Formula: C32H41NO5S
• Molecular Weight: 551.75 g/mol
• Exact Mass: 551.27
• IUPAC Name: propan-2-yl 2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoate
• SMILES: CC(C)OC(=O)C(Cc1ccc(OCCN2c3ccccc3Oc3ccccc32)cc1)OS(C)(C)C(C)(C)C
• InChI: InChI=1S/C32H41NO5S/c1-23(2)36-31(34)30(38-39(6,7)32(3,4)5)22-24-16-18-25(19-17-24)35-21-20-33-26-12-8-10-14-28(26)37-29-15-11-9-13-27(29)33/h8-19,23,30H,20-22H2,1-7H3
• InChIKey: GWBNVTUHBNZXHZ-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 57.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.75
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_666_B(3)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoate?

The IUPAC name of propan-2-yl 2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoate (CID 142223958) is propan-2-yl 2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoate.

What is the SMILES notation for propan-2-yl 2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoate?

The canonical SMILES for propan-2-yl 2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoate is CC(C)OC(=O)C(Cc1ccc(OCCN2c3ccccc3Oc3ccccc32)cc1)OS(C)(C)C(C)(C)C.

What is the InChIKey of propan-2-yl 2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoate?

The InChIKey is GWBNVTUHBNZXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41NO5S/c1-23(2)36-31(34)30(38-39(6,7)32(3,4)5)22-24-16-18-25(19-17-24)35-21-20-33-26-12-8-10-14-28(26)37-29-15-11-9-13-27(29)33/h8-19,23,30H,20-22H2,1-7H3.

What are the key properties of propan-2-yl 2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoate?

propan-2-yl 2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoate has a molecular weight of 551.75 g/mol, XLogP of 7.67, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoate is sourced from PubChem (CID 142223958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).