4-oxo-2-phenacyl-4-phenylbutanoic acid

C18H16O4 — CID 786884

IUPAC4-oxo-2-phenacyl-4-phenylbutanoic acid
SMILESO=C(CC(CC(=O)c1ccccc1)C(=O)O)c1ccccc1
InChIInChI=1S/C18H16O4/c19-16(13-7-3-1-4-8-13)11-15(18(21)22)12-17(20)14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H,21,22)
InChIKeyYSXGPYZKEDCAMT-UHFFFAOYSA-N
MW296.32 g/mol
LogP3.23
Rot. Bonds7

About 4-oxo-2-phenacyl-4-phenylbutanoic acid

4-oxo-2-phenacyl-4-phenylbutanoic acid (PubChem CID 786884) has the molecular formula C18H16O4 and a molecular weight of 296.32 g/mol. Its IUPAC name is 4-oxo-2-phenacyl-4-phenylbutanoic acid.

Molecular Properties

Compound Name4-oxo-2-phenacyl-4-phenylbutanoic acid
PubChem CID786884
Molecular FormulaC18H16O4
Molecular Weight296.32 g/mol
Exact Mass296.10
IUPAC Name4-oxo-2-phenacyl-4-phenylbutanoic acid
SMILESO=C(CC(CC(=O)c1ccccc1)C(=O)O)c1ccccc1
InChIInChI=1S/C18H16O4/c19-16(13-7-3-1-4-8-13)11-15(18(21)22)12-17(20)14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H,21,22)
InChIKeyYSXGPYZKEDCAMT-UHFFFAOYSA-N
XLogP3.23
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-2-phenacyl-4-phenylbutanoic acid?
The IUPAC name of 4-oxo-2-phenacyl-4-phenylbutanoic acid (CID 786884) is 4-oxo-2-phenacyl-4-phenylbutanoic acid.
What is the SMILES notation for 4-oxo-2-phenacyl-4-phenylbutanoic acid?
The canonical SMILES for 4-oxo-2-phenacyl-4-phenylbutanoic acid is O=C(CC(CC(=O)c1ccccc1)C(=O)O)c1ccccc1.
What is the InChIKey of 4-oxo-2-phenacyl-4-phenylbutanoic acid?
The InChIKey is YSXGPYZKEDCAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O4/c19-16(13-7-3-1-4-8-13)11-15(18(21)22)12-17(20)14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H,21,22).
What are the key properties of 4-oxo-2-phenacyl-4-phenylbutanoic acid?
4-oxo-2-phenacyl-4-phenylbutanoic acid has a molecular weight of 296.32 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-2-phenacyl-4-phenylbutanoic acid is sourced from PubChem (CID 786884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).