2-[4-(2-methyloxirane-2-carbonyl)phenoxy]ethyl 2-(1,3-dioxoisoindol-2-yl)acetate;propane

C25H27NO7 — CID 54247570

About 2-[4-(2-methyloxirane-2-carbonyl)phenoxy]ethyl 2-(1,3-dioxoisoindol-2-yl)acetate;propane

2-[4-(2-methyloxirane-2-carbonyl)phenoxy]ethyl 2-(1,3-dioxoisoindol-2-yl)acetate;propane (PubChem CID 54247570) has the molecular formula C25H27NO7 and a molecular weight of 453.49 g/mol. Its IUPAC name is 2-[4-(2-methyloxirane-2-carbonyl)phenoxy]ethyl 2-(1,3-dioxoisoindol-2-yl)acetate;propane.

Molecular Properties

• Compound Name: 2-[4-(2-methyloxirane-2-carbonyl)phenoxy]ethyl 2-(1,3-dioxoisoindol-2-yl)acetate;propane
• PubChem CID: 54247570
• Molecular Formula: C25H27NO7
• Molecular Weight: 453.49 g/mol
• Exact Mass: 453.18
• IUPAC Name: 2-[4-(2-methyloxirane-2-carbonyl)phenoxy]ethyl 2-(1,3-dioxoisoindol-2-yl)acetate;propane
• SMILES: CC1(C(=O)c2ccc(OCCOC(=O)CN3C(=O)c4ccccc4C3=O)cc2)CO1.CCC
• InChI: InChI=1S/C22H19NO7.C3H8/c1-22(13-30-22)19(25)14-6-8-15(9-7-14)28-10-11-29-18(24)12-23-20(26)16-4-2-3-5-17(16)21(23)27;1-3-2/h2-9H,10-13H2,1H3;3H2,1-2H3
• InChIKey: QUIYVBGCYNRKDX-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 102.51 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.49
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methyloxirane-2-carbonyl)phenoxy]ethyl 2-(1,3-dioxoisoindol-2-yl)acetate;propane?

The IUPAC name of 2-[4-(2-methyloxirane-2-carbonyl)phenoxy]ethyl 2-(1,3-dioxoisoindol-2-yl)acetate;propane (CID 54247570) is 2-[4-(2-methyloxirane-2-carbonyl)phenoxy]ethyl 2-(1,3-dioxoisoindol-2-yl)acetate;propane.

What is the SMILES notation for 2-[4-(2-methyloxirane-2-carbonyl)phenoxy]ethyl 2-(1,3-dioxoisoindol-2-yl)acetate;propane?

The canonical SMILES for 2-[4-(2-methyloxirane-2-carbonyl)phenoxy]ethyl 2-(1,3-dioxoisoindol-2-yl)acetate;propane is CC1(C(=O)c2ccc(OCCOC(=O)CN3C(=O)c4ccccc4C3=O)cc2)CO1.CCC.

What is the InChIKey of 2-[4-(2-methyloxirane-2-carbonyl)phenoxy]ethyl 2-(1,3-dioxoisoindol-2-yl)acetate;propane?

The InChIKey is QUIYVBGCYNRKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO7.C3H8/c1-22(13-30-22)19(25)14-6-8-15(9-7-14)28-10-11-29-18(24)12-23-20(26)16-4-2-3-5-17(16)21(23)27;1-3-2/h2-9H,10-13H2,1H3;3H2,1-2H3.

What are the key properties of 2-[4-(2-methyloxirane-2-carbonyl)phenoxy]ethyl 2-(1,3-dioxoisoindol-2-yl)acetate;propane?

2-[4-(2-methyloxirane-2-carbonyl)phenoxy]ethyl 2-(1,3-dioxoisoindol-2-yl)acetate;propane has a molecular weight of 453.49 g/mol, XLogP of 3.29, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2-methyloxirane-2-carbonyl)phenoxy]ethyl 2-(1,3-dioxoisoindol-2-yl)acetate;propane is sourced from PubChem (CID 54247570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).