3-[(3-carboxy-2-chlorophenyl)-diphenylsilyl]-2-chlorobenzoic acid

C26H18Cl2O4Si — CID 3075957

IUPAC3-[(3-carboxy-2-chlorophenyl)-diphenylsilyl]-2-chlorobenzoic acid
SMILESO=C(O)c1cccc([Si](c2ccccc2)(c2ccccc2)c2cccc(C(=O)O)c2Cl)c1Cl
InChIInChI=1S/C26H18Cl2O4Si/c27-23-19(25(29)30)13-7-15-21(23)33(17-9-3-1-4-10-17,18-11-5-2-6-12-18)22-16-8-14-20(24(22)28)26(31)32/h1-16H,(H,29,30)(H,31,32)
InChIKeySHXMTNVBWGZJIE-UHFFFAOYSA-N
MW493.42 g/mol
LogP3.77
Rot. Bonds6

About 3-[(3-carboxy-2-chlorophenyl)-diphenylsilyl]-2-chlorobenzoic acid

3-[(3-carboxy-2-chlorophenyl)-diphenylsilyl]-2-chlorobenzoic acid (PubChem CID 3075957) has the molecular formula C26H18Cl2O4Si and a molecular weight of 493.42 g/mol. Its IUPAC name is 3-[(3-carboxy-2-chlorophenyl)-diphenylsilyl]-2-chlorobenzoic acid.

Molecular Properties

Compound Name3-[(3-carboxy-2-chlorophenyl)-diphenylsilyl]-2-chlorobenzoic acid
PubChem CID3075957
Molecular FormulaC26H18Cl2O4Si
Molecular Weight493.42 g/mol
Exact Mass492.04
IUPAC Name3-[(3-carboxy-2-chlorophenyl)-diphenylsilyl]-2-chlorobenzoic acid
SMILESO=C(O)c1cccc([Si](c2ccccc2)(c2ccccc2)c2cccc(C(=O)O)c2Cl)c1Cl
InChIInChI=1S/C26H18Cl2O4Si/c27-23-19(25(29)30)13-7-15-21(23)33(17-9-3-1-4-10-17,18-11-5-2-6-12-18)22-16-8-14-20(24(22)28)26(31)32/h1-16H,(H,29,30)(H,31,32)
InChIKeySHXMTNVBWGZJIE-UHFFFAOYSA-N
XLogP3.77
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.42
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-carboxy-2-chlorophenyl)-diphenylsilyl]-2-chlorobenzoic acid?
The IUPAC name of 3-[(3-carboxy-2-chlorophenyl)-diphenylsilyl]-2-chlorobenzoic acid (CID 3075957) is 3-[(3-carboxy-2-chlorophenyl)-diphenylsilyl]-2-chlorobenzoic acid.
What is the SMILES notation for 3-[(3-carboxy-2-chlorophenyl)-diphenylsilyl]-2-chlorobenzoic acid?
The canonical SMILES for 3-[(3-carboxy-2-chlorophenyl)-diphenylsilyl]-2-chlorobenzoic acid is O=C(O)c1cccc([Si](c2ccccc2)(c2ccccc2)c2cccc(C(=O)O)c2Cl)c1Cl.
What is the InChIKey of 3-[(3-carboxy-2-chlorophenyl)-diphenylsilyl]-2-chlorobenzoic acid?
The InChIKey is SHXMTNVBWGZJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18Cl2O4Si/c27-23-19(25(29)30)13-7-15-21(23)33(17-9-3-1-4-10-17,18-11-5-2-6-12-18)22-16-8-14-20(24(22)28)26(31)32/h1-16H,(H,29,30)(H,31,32).
What are the key properties of 3-[(3-carboxy-2-chlorophenyl)-diphenylsilyl]-2-chlorobenzoic acid?
3-[(3-carboxy-2-chlorophenyl)-diphenylsilyl]-2-chlorobenzoic acid has a molecular weight of 493.42 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-carboxy-2-chlorophenyl)-diphenylsilyl]-2-chlorobenzoic acid is sourced from PubChem (CID 3075957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).