zinc;4-benzoyl-2-carboxybenzene-1,3-diolate;3-benzoyl-2,6-dihydroxybenzoic acid

C28H18O10Zn — CID 102209801

IUPACzinc;4-benzoyl-2-carboxybenzene-1,3-diolate;3-benzoyl-2,6-dihydroxybenzoic acid
SMILESO=C(c1ccccc1)c1ccc(O)c(C(=O)O)c1O.O=C(c1ccccc1)c1ccc([O-])c(C(=O)O)c1[O-].[Zn+2]
InChIInChI=1S/2C14H10O5.Zn/c2*15-10-7-6-9(13(17)11(10)14(18)19)12(16)8-4-2-1-3-5-8;/h2*1-7,15,17H,(H,18,19);/q;;+2/p-2
InChIKeyCMQJUZRBIBGZNU-UHFFFAOYSA-L
MW579.83 g/mol
LogP2.79
Rot. Bonds6

About zinc;4-benzoyl-2-carboxybenzene-1,3-diolate;3-benzoyl-2,6-dihydroxybenzoic acid

zinc;4-benzoyl-2-carboxybenzene-1,3-diolate;3-benzoyl-2,6-dihydroxybenzoic acid (PubChem CID 102209801) has the molecular formula C28H18O10Zn and a molecular weight of 579.83 g/mol. Its IUPAC name is zinc;4-benzoyl-2-carboxybenzene-1,3-diolate;3-benzoyl-2,6-dihydroxybenzoic acid.

Molecular Properties

Compound Namezinc;4-benzoyl-2-carboxybenzene-1,3-diolate;3-benzoyl-2,6-dihydroxybenzoic acid
PubChem CID102209801
Molecular FormulaC28H18O10Zn
Molecular Weight579.83 g/mol
Exact Mass578.02
IUPAC Namezinc;4-benzoyl-2-carboxybenzene-1,3-diolate;3-benzoyl-2,6-dihydroxybenzoic acid
SMILESO=C(c1ccccc1)c1ccc(O)c(C(=O)O)c1O.O=C(c1ccccc1)c1ccc([O-])c(C(=O)O)c1[O-].[Zn+2]
InChIInChI=1S/2C14H10O5.Zn/c2*15-10-7-6-9(13(17)11(10)14(18)19)12(16)8-4-2-1-3-5-8;/h2*1-7,15,17H,(H,18,19);/q;;+2/p-2
InChIKeyCMQJUZRBIBGZNU-UHFFFAOYSA-L
XLogP2.79
TPSA195.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.83
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-benzoyl-2,4,6-trihydroxybenzoic acid
CID 154360327
(3-amino-2,4-dihydroxyphenyl)-phenylmethanone;hydrochloride
CID 70538828
2-carboxy-3-hydroxyphenolate
CID 54676638
2-benzoylbenzoic acid;hydrofluoride
CID 70485904
3,4-dibenzoylphthalic acid
CID 22269446
3-benzoyl-2-hydroxycyclohepta-2,4,6-trien-1-one
CID 135589785
bis(2-carboxy-3-hydroxyphenolate);iron(2+)
CID 160551769
(3,4-dihydroxy-2-nitrosophenyl)-phenylmethanone
CID 166883614
(8-benzoyl-2,7-dihydroxynaphthalen-1-yl)-phenylmethanone
CID 139061724
5-benzoylbenzene-1,2,3,4-tetracarboxylic acid
CID 19877064
(2-benzoylphenyl)-phenylmethanone;carboxy hydrogen carbonate
CID 173358152
3-benzoyl-4,5-dihydroxybenzenesulfonic acid
CID 174382159

Frequently Asked Questions

What is the IUPAC name of zinc;4-benzoyl-2-carboxybenzene-1,3-diolate;3-benzoyl-2,6-dihydroxybenzoic acid?
The IUPAC name of zinc;4-benzoyl-2-carboxybenzene-1,3-diolate;3-benzoyl-2,6-dihydroxybenzoic acid (CID 102209801) is zinc;4-benzoyl-2-carboxybenzene-1,3-diolate;3-benzoyl-2,6-dihydroxybenzoic acid.
What is the SMILES notation for zinc;4-benzoyl-2-carboxybenzene-1,3-diolate;3-benzoyl-2,6-dihydroxybenzoic acid?
The canonical SMILES for zinc;4-benzoyl-2-carboxybenzene-1,3-diolate;3-benzoyl-2,6-dihydroxybenzoic acid is O=C(c1ccccc1)c1ccc(O)c(C(=O)O)c1O.O=C(c1ccccc1)c1ccc([O-])c(C(=O)O)c1[O-].[Zn+2].
What is the InChIKey of zinc;4-benzoyl-2-carboxybenzene-1,3-diolate;3-benzoyl-2,6-dihydroxybenzoic acid?
The InChIKey is CMQJUZRBIBGZNU-UHFFFAOYSA-L. The full InChI is InChI=1S/2C14H10O5.Zn/c2*15-10-7-6-9(13(17)11(10)14(18)19)12(16)8-4-2-1-3-5-8;/h2*1-7,15,17H,(H,18,19);/q;;+2/p-2.
What are the key properties of zinc;4-benzoyl-2-carboxybenzene-1,3-diolate;3-benzoyl-2,6-dihydroxybenzoic acid?
zinc;4-benzoyl-2-carboxybenzene-1,3-diolate;3-benzoyl-2,6-dihydroxybenzoic acid has a molecular weight of 579.83 g/mol, XLogP of 2.79, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;4-benzoyl-2-carboxybenzene-1,3-diolate;3-benzoyl-2,6-dihydroxybenzoic acid is sourced from PubChem (CID 102209801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).