ethane;phenyl 3-oxo-3-phenylpropanoate

C17H18O3 — CID 91400394

IUPACethane;phenyl 3-oxo-3-phenylpropanoate
SMILESCC.O=C(CC(=O)c1ccccc1)Oc1ccccc1
InChIInChI=1S/C15H12O3.C2H6/c16-14(12-7-3-1-4-8-12)11-15(17)18-13-9-5-2-6-10-13;1-2/h1-10H,11H2;1-2H3
InChIKeyCVVJUVKFIOWRKB-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.89
Rot. Bonds4

About ethane;phenyl 3-oxo-3-phenylpropanoate

ethane;phenyl 3-oxo-3-phenylpropanoate (PubChem CID 91400394) has the molecular formula C17H18O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is ethane;phenyl 3-oxo-3-phenylpropanoate.

Molecular Properties

Compound Nameethane;phenyl 3-oxo-3-phenylpropanoate
PubChem CID91400394
Molecular FormulaC17H18O3
Molecular Weight270.33 g/mol
Exact Mass270.13
IUPAC Nameethane;phenyl 3-oxo-3-phenylpropanoate
SMILESCC.O=C(CC(=O)c1ccccc1)Oc1ccccc1
InChIInChI=1S/C15H12O3.C2H6/c16-14(12-7-3-1-4-8-12)11-15(17)18-13-9-5-2-6-10-13;1-2/h1-10H,11H2;1-2H3
InChIKeyCVVJUVKFIOWRKB-UHFFFAOYSA-N
XLogP3.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-oxo-3-phenoxypropanoic acid
CID 3015801
(3-oxo-3-phenylpropanoyl) 3-oxo-3-phenylpropanoate
CID 87499200
(4-methylphenyl) 3-(4-methylphenyl)-3-oxopropanoate
CID 134919808
1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938
CID 6332799
CID 6332799
phenyl propanoate
CID 161258381
CID 161494205
CID 161494205
sodium;1-O-ethyl 3-O-phenyl propanedioate;hydride
CID 175262999
(E)-3,4-dimethyl-1,6-diphenylhex-3-ene-1,6-dione
CID 175490390
phenyl butanoate
CID 20354
diphenyl oxalate;ethane
CID 162013592

Frequently Asked Questions

What is the IUPAC name of ethane;phenyl 3-oxo-3-phenylpropanoate?
The IUPAC name of ethane;phenyl 3-oxo-3-phenylpropanoate (CID 91400394) is ethane;phenyl 3-oxo-3-phenylpropanoate.
What is the SMILES notation for ethane;phenyl 3-oxo-3-phenylpropanoate?
The canonical SMILES for ethane;phenyl 3-oxo-3-phenylpropanoate is CC.O=C(CC(=O)c1ccccc1)Oc1ccccc1.
What is the InChIKey of ethane;phenyl 3-oxo-3-phenylpropanoate?
The InChIKey is CVVJUVKFIOWRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O3.C2H6/c16-14(12-7-3-1-4-8-12)11-15(17)18-13-9-5-2-6-10-13;1-2/h1-10H,11H2;1-2H3.
What are the key properties of ethane;phenyl 3-oxo-3-phenylpropanoate?
ethane;phenyl 3-oxo-3-phenylpropanoate has a molecular weight of 270.33 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;phenyl 3-oxo-3-phenylpropanoate is sourced from PubChem (CID 91400394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).