[2-oxo-3-[4-(4-phenylbutyl)phenyl]propyl] 2-cyclopropylacetate

C24H28O3 — CID 158695966

IUPAC[2-oxo-3-[4-(4-phenylbutyl)phenyl]propyl] 2-cyclopropylacetate
SMILESO=C(COC(=O)CC1CC1)Cc1ccc(CCCCc2ccccc2)cc1
InChIInChI=1S/C24H28O3/c25-23(18-27-24(26)17-22-14-15-22)16-21-12-10-20(11-13-21)9-5-4-8-19-6-2-1-3-7-19/h1-3,6-7,10-13,22H,4-5,8-9,14-18H2
InChIKeyZUBCPFIMWYUPJL-UHFFFAOYSA-N
MW364.48 g/mol
LogP4.71
Rot. Bonds11

About [2-oxo-3-[4-(4-phenylbutyl)phenyl]propyl] 2-cyclopropylacetate

[2-oxo-3-[4-(4-phenylbutyl)phenyl]propyl] 2-cyclopropylacetate (PubChem CID 158695966) has the molecular formula C24H28O3 and a molecular weight of 364.48 g/mol. Its IUPAC name is [2-oxo-3-[4-(4-phenylbutyl)phenyl]propyl] 2-cyclopropylacetate.

Molecular Properties

Compound Name[2-oxo-3-[4-(4-phenylbutyl)phenyl]propyl] 2-cyclopropylacetate
PubChem CID158695966
Molecular FormulaC24H28O3
Molecular Weight364.48 g/mol
Exact Mass364.20
IUPAC Name[2-oxo-3-[4-(4-phenylbutyl)phenyl]propyl] 2-cyclopropylacetate
SMILESO=C(COC(=O)CC1CC1)Cc1ccc(CCCCc2ccccc2)cc1
InChIInChI=1S/C24H28O3/c25-23(18-27-24(26)17-22-14-15-22)16-21-12-10-20(11-13-21)9-5-4-8-19-6-2-1-3-7-19/h1-3,6-7,10-13,22H,4-5,8-9,14-18H2
InChIKeyZUBCPFIMWYUPJL-UHFFFAOYSA-N
XLogP4.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-3-[4-(4-phenylbutyl)phenyl]propyl] 2-cyclopropylacetate?
The IUPAC name of [2-oxo-3-[4-(4-phenylbutyl)phenyl]propyl] 2-cyclopropylacetate (CID 158695966) is [2-oxo-3-[4-(4-phenylbutyl)phenyl]propyl] 2-cyclopropylacetate.
What is the SMILES notation for [2-oxo-3-[4-(4-phenylbutyl)phenyl]propyl] 2-cyclopropylacetate?
The canonical SMILES for [2-oxo-3-[4-(4-phenylbutyl)phenyl]propyl] 2-cyclopropylacetate is O=C(COC(=O)CC1CC1)Cc1ccc(CCCCc2ccccc2)cc1.
What is the InChIKey of [2-oxo-3-[4-(4-phenylbutyl)phenyl]propyl] 2-cyclopropylacetate?
The InChIKey is ZUBCPFIMWYUPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O3/c25-23(18-27-24(26)17-22-14-15-22)16-21-12-10-20(11-13-21)9-5-4-8-19-6-2-1-3-7-19/h1-3,6-7,10-13,22H,4-5,8-9,14-18H2.
What are the key properties of [2-oxo-3-[4-(4-phenylbutyl)phenyl]propyl] 2-cyclopropylacetate?
[2-oxo-3-[4-(4-phenylbutyl)phenyl]propyl] 2-cyclopropylacetate has a molecular weight of 364.48 g/mol, XLogP of 4.71, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-3-[4-(4-phenylbutyl)phenyl]propyl] 2-cyclopropylacetate is sourced from PubChem (CID 158695966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).