2-[4,5-diiodo-3-oxo-6-(3-triethoxysilylpropoxy)xanthen-9-yl]benzoate

C29H29I2O8Si- — CID 59562296

IUPAC2-[4,5-diiodo-3-oxo-6-(3-triethoxysilylpropoxy)xanthen-9-yl]benzoate
SMILESCCO[Si](CCCOc1ccc2c(-c3ccccc3C(=O)[O-])c3ccc(=O)c(I)c-3oc2c1I)(OCC)OCC
InChIInChI=1S/C29H30I2O8Si/c1-4-36-40(37-5-2,38-6-3)17-9-16-35-23-15-13-21-24(18-10-7-8-11-19(18)29(33)34)20-12-14-22(32)25(30)27(20)39-28(21)26(23)31/h7-8,10-15H,4-6,9,16-17H2,1-3H3,(H,33,34)/p-1
InChIKeyOMLNQRXIQQVWOM-UHFFFAOYSA-M
MW787.44 g/mol
LogP5.95
Rot. Bonds13

About 2-[4,5-diiodo-3-oxo-6-(3-triethoxysilylpropoxy)xanthen-9-yl]benzoate

2-[4,5-diiodo-3-oxo-6-(3-triethoxysilylpropoxy)xanthen-9-yl]benzoate (PubChem CID 59562296) has the molecular formula C29H29I2O8Si- and a molecular weight of 787.44 g/mol. Its IUPAC name is 2-[4,5-diiodo-3-oxo-6-(3-triethoxysilylpropoxy)xanthen-9-yl]benzoate.

Molecular Properties

Compound Name2-[4,5-diiodo-3-oxo-6-(3-triethoxysilylpropoxy)xanthen-9-yl]benzoate
PubChem CID59562296
Molecular FormulaC29H29I2O8Si-
Molecular Weight787.44 g/mol
Exact Mass786.97
IUPAC Name2-[4,5-diiodo-3-oxo-6-(3-triethoxysilylpropoxy)xanthen-9-yl]benzoate
SMILESCCO[Si](CCCOc1ccc2c(-c3ccccc3C(=O)[O-])c3ccc(=O)c(I)c-3oc2c1I)(OCC)OCC
InChIInChI=1S/C29H30I2O8Si/c1-4-36-40(37-5-2,38-6-3)17-9-16-35-23-15-13-21-24(18-10-7-8-11-19(18)29(33)34)20-12-14-22(32)25(30)27(20)39-28(21)26(23)31/h7-8,10-15H,4-6,9,16-17H2,1-3H3,(H,33,34)/p-1
InChIKeyOMLNQRXIQQVWOM-UHFFFAOYSA-M
XLogP5.95
TPSA107.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.44
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4,5-diiodo-3-oxo-6-(3-triethoxysilylpropoxy)xanthen-9-yl]benzoate?
The IUPAC name of 2-[4,5-diiodo-3-oxo-6-(3-triethoxysilylpropoxy)xanthen-9-yl]benzoate (CID 59562296) is 2-[4,5-diiodo-3-oxo-6-(3-triethoxysilylpropoxy)xanthen-9-yl]benzoate.
What is the SMILES notation for 2-[4,5-diiodo-3-oxo-6-(3-triethoxysilylpropoxy)xanthen-9-yl]benzoate?
The canonical SMILES for 2-[4,5-diiodo-3-oxo-6-(3-triethoxysilylpropoxy)xanthen-9-yl]benzoate is CCO[Si](CCCOc1ccc2c(-c3ccccc3C(=O)[O-])c3ccc(=O)c(I)c-3oc2c1I)(OCC)OCC.
What is the InChIKey of 2-[4,5-diiodo-3-oxo-6-(3-triethoxysilylpropoxy)xanthen-9-yl]benzoate?
The InChIKey is OMLNQRXIQQVWOM-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H30I2O8Si/c1-4-36-40(37-5-2,38-6-3)17-9-16-35-23-15-13-21-24(18-10-7-8-11-19(18)29(33)34)20-12-14-22(32)25(30)27(20)39-28(21)26(23)31/h7-8,10-15H,4-6,9,16-17H2,1-3H3,(H,33,34)/p-1.
What are the key properties of 2-[4,5-diiodo-3-oxo-6-(3-triethoxysilylpropoxy)xanthen-9-yl]benzoate?
2-[4,5-diiodo-3-oxo-6-(3-triethoxysilylpropoxy)xanthen-9-yl]benzoate has a molecular weight of 787.44 g/mol, XLogP of 5.95, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-diiodo-3-oxo-6-(3-triethoxysilylpropoxy)xanthen-9-yl]benzoate is sourced from PubChem (CID 59562296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).