(3-oxo-3-phenylpropanoyl) 3-oxo-3-phenylpropanoate

C18H14O5 — CID 87499200

IUPAC(3-oxo-3-phenylpropanoyl) 3-oxo-3-phenylpropanoate
SMILESO=C(CC(=O)c1ccccc1)OC(=O)CC(=O)c1ccccc1
InChIInChI=1S/C18H14O5/c19-15(13-7-3-1-4-8-13)11-17(21)23-18(22)12-16(20)14-9-5-2-6-10-14/h1-10H,11-12H2
InChIKeyMNYUGBOZVNMIDL-UHFFFAOYSA-N
MW310.31 g/mol
LogP2.60
Rot. Bonds6

About (3-oxo-3-phenylpropanoyl) 3-oxo-3-phenylpropanoate

(3-oxo-3-phenylpropanoyl) 3-oxo-3-phenylpropanoate (PubChem CID 87499200) has the molecular formula C18H14O5 and a molecular weight of 310.31 g/mol. Its IUPAC name is (3-oxo-3-phenylpropanoyl) 3-oxo-3-phenylpropanoate.

Molecular Properties

Compound Name(3-oxo-3-phenylpropanoyl) 3-oxo-3-phenylpropanoate
PubChem CID87499200
Molecular FormulaC18H14O5
Molecular Weight310.31 g/mol
Exact Mass310.08
IUPAC Name(3-oxo-3-phenylpropanoyl) 3-oxo-3-phenylpropanoate
SMILESO=C(CC(=O)c1ccccc1)OC(=O)CC(=O)c1ccccc1
InChIInChI=1S/C18H14O5/c19-15(13-7-3-1-4-8-13)11-17(21)23-18(22)12-16(20)14-9-5-2-6-10-14/h1-10H,11-12H2
InChIKeyMNYUGBOZVNMIDL-UHFFFAOYSA-N
XLogP2.60
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938
ethane;phenyl 3-oxo-3-phenylpropanoate
CID 91400394
CID 6332799
CID 6332799
(diaminomethylideneamino) 3-oxo-3-phenylpropanoate
CID 174282226
3-oxo-3-phenylpropanoic acid;silver
CID 87120895
(2-phenacylsulfanylacetyl) 2-phenacylsulfanylacetate
CID 71371728
hydroxy-oxo-(3-oxo-3-phenylpropanoyl)peroxyphosphanium
CID 87104290
(E)-3,4-dimethyl-1,6-diphenylhex-3-ene-1,6-dione
CID 175490390
3-benzoyloxy-3-oxopropanoic acid
CID 19743192
bis(1-phenylethenyl) propanedioate
CID 89421618
1-phenyl(111C)propan-1-one
CID 11159350

Frequently Asked Questions

What is the IUPAC name of (3-oxo-3-phenylpropanoyl) 3-oxo-3-phenylpropanoate?
The IUPAC name of (3-oxo-3-phenylpropanoyl) 3-oxo-3-phenylpropanoate (CID 87499200) is (3-oxo-3-phenylpropanoyl) 3-oxo-3-phenylpropanoate.
What is the SMILES notation for (3-oxo-3-phenylpropanoyl) 3-oxo-3-phenylpropanoate?
The canonical SMILES for (3-oxo-3-phenylpropanoyl) 3-oxo-3-phenylpropanoate is O=C(CC(=O)c1ccccc1)OC(=O)CC(=O)c1ccccc1.
What is the InChIKey of (3-oxo-3-phenylpropanoyl) 3-oxo-3-phenylpropanoate?
The InChIKey is MNYUGBOZVNMIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O5/c19-15(13-7-3-1-4-8-13)11-17(21)23-18(22)12-16(20)14-9-5-2-6-10-14/h1-10H,11-12H2.
What are the key properties of (3-oxo-3-phenylpropanoyl) 3-oxo-3-phenylpropanoate?
(3-oxo-3-phenylpropanoyl) 3-oxo-3-phenylpropanoate has a molecular weight of 310.31 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-3-phenylpropanoyl) 3-oxo-3-phenylpropanoate is sourced from PubChem (CID 87499200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).