5-(2-oxo-2-phenylacetyl)oxyheptan-3-yl benzoate

C22H24O5 — CID 141424812

IUPAC5-(2-oxo-2-phenylacetyl)oxyheptan-3-yl benzoate
SMILESCCC(CC(CC)OC(=O)c1ccccc1)OC(=O)C(=O)c1ccccc1
InChIInChI=1S/C22H24O5/c1-3-18(26-21(24)17-13-9-6-10-14-17)15-19(4-2)27-22(25)20(23)16-11-7-5-8-12-16/h5-14,18-19H,3-4,15H2,1-2H3
InChIKeySKOLFZLBLSOTPV-UHFFFAOYSA-N
MW368.43 g/mol
LogP4.22
Rot. Bonds9

About 5-(2-oxo-2-phenylacetyl)oxyheptan-3-yl benzoate

5-(2-oxo-2-phenylacetyl)oxyheptan-3-yl benzoate (PubChem CID 141424812) has the molecular formula C22H24O5 and a molecular weight of 368.43 g/mol. Its IUPAC name is 5-(2-oxo-2-phenylacetyl)oxyheptan-3-yl benzoate.

Molecular Properties

Compound Name5-(2-oxo-2-phenylacetyl)oxyheptan-3-yl benzoate
PubChem CID141424812
Molecular FormulaC22H24O5
Molecular Weight368.43 g/mol
Exact Mass368.16
IUPAC Name5-(2-oxo-2-phenylacetyl)oxyheptan-3-yl benzoate
SMILESCCC(CC(CC)OC(=O)c1ccccc1)OC(=O)C(=O)c1ccccc1
InChIInChI=1S/C22H24O5/c1-3-18(26-21(24)17-13-9-6-10-14-17)15-19(4-2)27-22(25)20(23)16-11-7-5-8-12-16/h5-14,18-19H,3-4,15H2,1-2H3
InChIKeySKOLFZLBLSOTPV-UHFFFAOYSA-N
XLogP4.22
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(2-oxo-2-phenylacetyl)oxyheptan-3-yl benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(2-oxo-2-phenylacetyl)oxyheptan-3-yl benzoate?
The IUPAC name of 5-(2-oxo-2-phenylacetyl)oxyheptan-3-yl benzoate (CID 141424812) is 5-(2-oxo-2-phenylacetyl)oxyheptan-3-yl benzoate.
What is the SMILES notation for 5-(2-oxo-2-phenylacetyl)oxyheptan-3-yl benzoate?
The canonical SMILES for 5-(2-oxo-2-phenylacetyl)oxyheptan-3-yl benzoate is CCC(CC(CC)OC(=O)c1ccccc1)OC(=O)C(=O)c1ccccc1.
What is the InChIKey of 5-(2-oxo-2-phenylacetyl)oxyheptan-3-yl benzoate?
The InChIKey is SKOLFZLBLSOTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O5/c1-3-18(26-21(24)17-13-9-6-10-14-17)15-19(4-2)27-22(25)20(23)16-11-7-5-8-12-16/h5-14,18-19H,3-4,15H2,1-2H3.
What are the key properties of 5-(2-oxo-2-phenylacetyl)oxyheptan-3-yl benzoate?
5-(2-oxo-2-phenylacetyl)oxyheptan-3-yl benzoate has a molecular weight of 368.43 g/mol, XLogP of 4.22, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-oxo-2-phenylacetyl)oxyheptan-3-yl benzoate is sourced from PubChem (CID 141424812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).