2-carboxyphenolate;1,2-diphenylethane-1,2-dione

C21H15O5- — CID 54725784

IUPAC2-carboxyphenolate;1,2-diphenylethane-1,2-dione
SMILESO=C(C(=O)c1ccccc1)c1ccccc1.O=C(O)c1ccccc1[O-]
InChIInChI=1S/C14H10O2.C7H6O3/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;8-6-4-2-1-3-5(6)7(9)10/h1-10H;1-4,8H,(H,9,10)/p-1
InChIKeyLBTOHLLEHBNRFH-UHFFFAOYSA-M
MW347.35 g/mol
LogP3.21
Rot. Bonds4

About 2-carboxyphenolate;1,2-diphenylethane-1,2-dione

2-carboxyphenolate;1,2-diphenylethane-1,2-dione (PubChem CID 54725784) has the molecular formula C21H15O5- and a molecular weight of 347.35 g/mol. Its IUPAC name is 2-carboxyphenolate;1,2-diphenylethane-1,2-dione.

Molecular Properties

Compound Name2-carboxyphenolate;1,2-diphenylethane-1,2-dione
PubChem CID54725784
Molecular FormulaC21H15O5-
Molecular Weight347.35 g/mol
Exact Mass347.09
IUPAC Name2-carboxyphenolate;1,2-diphenylethane-1,2-dione
SMILESO=C(C(=O)c1ccccc1)c1ccccc1.O=C(O)c1ccccc1[O-]
InChIInChI=1S/C14H10O2.C7H6O3/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;8-6-4-2-1-3-5(6)7(9)10/h1-10H;1-4,8H,(H,9,10)/p-1
InChIKeyLBTOHLLEHBNRFH-UHFFFAOYSA-M
XLogP3.21
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

copper bis(2-carboxyphenolate)
CID 54683201
2-carboxyphenolate;gold(1+)
CID 54682314
potassium 2-carboxyphenolate
CID 23689489
dimagnesium;tetrakis(2-carboxyphenolate)
CID 158207180
dicalcium bis(2-carboxyphenolate)
CID 158572383
magnesium tris(2-carboxyphenolate)
CID 54714197
dilithium bis(2-carboxyphenolate)
CID 54690284
triazanium;tris(2-carboxyphenolate)
CID 172802459
magnesium bis(2-carboxyphenolate)
CID 54684589
2-carboxyphenolate carbonate
CID 54676053
magnesium;bis(2-carboxyphenolate);trihydrate
CID 172729284
calcium;2-carboxyphenolate;benzoate
CID 175381363

Frequently Asked Questions

What is the IUPAC name of 2-carboxyphenolate;1,2-diphenylethane-1,2-dione?
The IUPAC name of 2-carboxyphenolate;1,2-diphenylethane-1,2-dione (CID 54725784) is 2-carboxyphenolate;1,2-diphenylethane-1,2-dione.
What is the SMILES notation for 2-carboxyphenolate;1,2-diphenylethane-1,2-dione?
The canonical SMILES for 2-carboxyphenolate;1,2-diphenylethane-1,2-dione is O=C(C(=O)c1ccccc1)c1ccccc1.O=C(O)c1ccccc1[O-].
What is the InChIKey of 2-carboxyphenolate;1,2-diphenylethane-1,2-dione?
The InChIKey is LBTOHLLEHBNRFH-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H10O2.C7H6O3/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;8-6-4-2-1-3-5(6)7(9)10/h1-10H;1-4,8H,(H,9,10)/p-1.
What are the key properties of 2-carboxyphenolate;1,2-diphenylethane-1,2-dione?
2-carboxyphenolate;1,2-diphenylethane-1,2-dione has a molecular weight of 347.35 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxyphenolate;1,2-diphenylethane-1,2-dione is sourced from PubChem (CID 54725784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).