2-[2,3-bis(2-carboxylatophenyl)phenyl]benzoate;iron(3+)

C27H15FeO6 — CID 67068177

IUPAC2-[2,3-bis(2-carboxylatophenyl)phenyl]benzoate;iron(3+)
SMILESO=C([O-])c1ccccc1-c1cccc(-c2ccccc2C(=O)[O-])c1-c1ccccc1C(=O)[O-].[Fe+3]
InChIInChI=1S/C27H18O6.Fe/c28-25(29)21-11-4-1-8-16(21)18-14-7-15-19(17-9-2-5-12-22(17)26(30)31)24(18)20-10-3-6-13-23(20)27(32)33;/h1-15H,(H,28,29)(H,30,31)(H,32,33);/q;+3/p-3
InChIKeyXEWBGJRFJPPXBY-UHFFFAOYSA-K
MW491.26 g/mol
LogP1.78
Rot. Bonds6

About 2-[2,3-bis(2-carboxylatophenyl)phenyl]benzoate;iron(3+)

2-[2,3-bis(2-carboxylatophenyl)phenyl]benzoate;iron(3+) (PubChem CID 67068177) has the molecular formula C27H15FeO6 and a molecular weight of 491.26 g/mol. Its IUPAC name is 2-[2,3-bis(2-carboxylatophenyl)phenyl]benzoate;iron(3+).

Molecular Properties

Compound Name2-[2,3-bis(2-carboxylatophenyl)phenyl]benzoate;iron(3+)
PubChem CID67068177
Molecular FormulaC27H15FeO6
Molecular Weight491.26 g/mol
Exact Mass491.02
IUPAC Name2-[2,3-bis(2-carboxylatophenyl)phenyl]benzoate;iron(3+)
SMILESO=C([O-])c1ccccc1-c1cccc(-c2ccccc2C(=O)[O-])c1-c1ccccc1C(=O)[O-].[Fe+3]
InChIInChI=1S/C27H18O6.Fe/c28-25(29)21-11-4-1-8-16(21)18-14-7-15-19(17-9-2-5-12-22(17)26(30)31)24(18)20-10-3-6-13-23(20)27(32)33;/h1-15H,(H,28,29)(H,30,31)(H,32,33);/q;+3/p-3
InChIKeyXEWBGJRFJPPXBY-UHFFFAOYSA-K
XLogP1.78
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.26
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2,3-bis(2-carboxylatophenyl)phenyl]benzoate;iron(3+)?
The IUPAC name of 2-[2,3-bis(2-carboxylatophenyl)phenyl]benzoate;iron(3+) (CID 67068177) is 2-[2,3-bis(2-carboxylatophenyl)phenyl]benzoate;iron(3+).
What is the SMILES notation for 2-[2,3-bis(2-carboxylatophenyl)phenyl]benzoate;iron(3+)?
The canonical SMILES for 2-[2,3-bis(2-carboxylatophenyl)phenyl]benzoate;iron(3+) is O=C([O-])c1ccccc1-c1cccc(-c2ccccc2C(=O)[O-])c1-c1ccccc1C(=O)[O-].[Fe+3].
What is the InChIKey of 2-[2,3-bis(2-carboxylatophenyl)phenyl]benzoate;iron(3+)?
The InChIKey is XEWBGJRFJPPXBY-UHFFFAOYSA-K. The full InChI is InChI=1S/C27H18O6.Fe/c28-25(29)21-11-4-1-8-16(21)18-14-7-15-19(17-9-2-5-12-22(17)26(30)31)24(18)20-10-3-6-13-23(20)27(32)33;/h1-15H,(H,28,29)(H,30,31)(H,32,33);/q;+3/p-3.
What are the key properties of 2-[2,3-bis(2-carboxylatophenyl)phenyl]benzoate;iron(3+)?
2-[2,3-bis(2-carboxylatophenyl)phenyl]benzoate;iron(3+) has a molecular weight of 491.26 g/mol, XLogP of 1.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-bis(2-carboxylatophenyl)phenyl]benzoate;iron(3+) is sourced from PubChem (CID 67068177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).