3-ethyl-4-[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]azetidin-2-one;prop-1-ene

C26H39NO3 — CID 155749030

About 3-ethyl-4-[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]azetidin-2-one;prop-1-ene

3-ethyl-4-[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]azetidin-2-one;prop-1-ene (PubChem CID 155749030) has the molecular formula C26H39NO3 and a molecular weight of 413.60 g/mol. Its IUPAC name is 3-ethyl-4-[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]azetidin-2-one;prop-1-ene.

Molecular Properties

• Compound Name: 3-ethyl-4-[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]azetidin-2-one;prop-1-ene
• PubChem CID: 155749030
• Molecular Formula: C26H39NO3
• Molecular Weight: 413.60 g/mol
• Exact Mass: 413.29
• IUPAC Name: 3-ethyl-4-[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]azetidin-2-one;prop-1-ene
• SMILES: C=CC.CCCCCc1cc(O)c(C2C=C(C)CCC2)c(OC2NC(=O)C2CC)c1
• InChI: InChI=1S/C23H33NO3.C3H6/c1-4-6-7-10-16-13-19(25)21(17-11-8-9-15(3)12-17)20(14-16)27-23-18(5-2)22(26)24-23;1-3-2/h12-14,17-18,23,25H,4-11H2,1-3H3,(H,24,26);3H,1H2,2H3
• InChIKey: UYFJMGONMPWHFB-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 58.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.60
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]azetidin-2-one;prop-1-ene?

The IUPAC name of 3-ethyl-4-[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]azetidin-2-one;prop-1-ene (CID 155749030) is 3-ethyl-4-[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]azetidin-2-one;prop-1-ene.

What is the SMILES notation for 3-ethyl-4-[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]azetidin-2-one;prop-1-ene?

The canonical SMILES for 3-ethyl-4-[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]azetidin-2-one;prop-1-ene is C=CC.CCCCCc1cc(O)c(C2C=C(C)CCC2)c(OC2NC(=O)C2CC)c1.

What is the InChIKey of 3-ethyl-4-[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]azetidin-2-one;prop-1-ene?

The InChIKey is UYFJMGONMPWHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO3.C3H6/c1-4-6-7-10-16-13-19(25)21(17-11-8-9-15(3)12-17)20(14-16)27-23-18(5-2)22(26)24-23;1-3-2/h12-14,17-18,23,25H,4-11H2,1-3H3,(H,24,26);3H,1H2,2H3.

What are the key properties of 3-ethyl-4-[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]azetidin-2-one;prop-1-ene?

3-ethyl-4-[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]azetidin-2-one;prop-1-ene has a molecular weight of 413.60 g/mol, XLogP of 6.39, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-4-[3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)-5-pentylphenoxy]azetidin-2-one;prop-1-ene is sourced from PubChem (CID 155749030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).