3-[(3-carboxy-2,6-dichlorophenyl)-diphenylsilyl]-2,4-dichlorobenzoic acid

C26H16Cl4O4Si — CID 3075958

IUPAC3-[(3-carboxy-2,6-dichlorophenyl)-diphenylsilyl]-2,4-dichlorobenzoic acid
SMILESO=C(O)c1ccc(Cl)c([Si](c2ccccc2)(c2ccccc2)c2c(Cl)ccc(C(=O)O)c2Cl)c1Cl
InChIInChI=1S/C26H16Cl4O4Si/c27-19-13-11-17(25(31)32)21(29)23(19)35(15-7-3-1-4-8-15,16-9-5-2-6-10-16)24-20(28)14-12-18(22(24)30)26(33)34/h1-14H,(H,31,32)(H,33,34)
InChIKeyJFPSAVVBQVRKKV-UHFFFAOYSA-N
MW562.31 g/mol
LogP5.07
Rot. Bonds6

About 3-[(3-carboxy-2,6-dichlorophenyl)-diphenylsilyl]-2,4-dichlorobenzoic acid

3-[(3-carboxy-2,6-dichlorophenyl)-diphenylsilyl]-2,4-dichlorobenzoic acid (PubChem CID 3075958) has the molecular formula C26H16Cl4O4Si and a molecular weight of 562.31 g/mol. Its IUPAC name is 3-[(3-carboxy-2,6-dichlorophenyl)-diphenylsilyl]-2,4-dichlorobenzoic acid.

Molecular Properties

Compound Name3-[(3-carboxy-2,6-dichlorophenyl)-diphenylsilyl]-2,4-dichlorobenzoic acid
PubChem CID3075958
Molecular FormulaC26H16Cl4O4Si
Molecular Weight562.31 g/mol
Exact Mass559.96
IUPAC Name3-[(3-carboxy-2,6-dichlorophenyl)-diphenylsilyl]-2,4-dichlorobenzoic acid
SMILESO=C(O)c1ccc(Cl)c([Si](c2ccccc2)(c2ccccc2)c2c(Cl)ccc(C(=O)O)c2Cl)c1Cl
InChIInChI=1S/C26H16Cl4O4Si/c27-19-13-11-17(25(31)32)21(29)23(19)35(15-7-3-1-4-8-15,16-9-5-2-6-10-16)24-20(28)14-12-18(22(24)30)26(33)34/h1-14H,(H,31,32)(H,33,34)
InChIKeyJFPSAVVBQVRKKV-UHFFFAOYSA-N
XLogP5.07
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.31
LogP ≤ 55.07
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-2,6-dichlorophenyl)-diphenylsilyl]-2,4-dichlorobenzoic acid?
The IUPAC name of 3-[(3-carboxy-2,6-dichlorophenyl)-diphenylsilyl]-2,4-dichlorobenzoic acid (CID 3075958) is 3-[(3-carboxy-2,6-dichlorophenyl)-diphenylsilyl]-2,4-dichlorobenzoic acid.
What is the SMILES notation for 3-[(3-carboxy-2,6-dichlorophenyl)-diphenylsilyl]-2,4-dichlorobenzoic acid?
The canonical SMILES for 3-[(3-carboxy-2,6-dichlorophenyl)-diphenylsilyl]-2,4-dichlorobenzoic acid is O=C(O)c1ccc(Cl)c([Si](c2ccccc2)(c2ccccc2)c2c(Cl)ccc(C(=O)O)c2Cl)c1Cl.
What is the InChIKey of 3-[(3-carboxy-2,6-dichlorophenyl)-diphenylsilyl]-2,4-dichlorobenzoic acid?
The InChIKey is JFPSAVVBQVRKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16Cl4O4Si/c27-19-13-11-17(25(31)32)21(29)23(19)35(15-7-3-1-4-8-15,16-9-5-2-6-10-16)24-20(28)14-12-18(22(24)30)26(33)34/h1-14H,(H,31,32)(H,33,34).
What are the key properties of 3-[(3-carboxy-2,6-dichlorophenyl)-diphenylsilyl]-2,4-dichlorobenzoic acid?
3-[(3-carboxy-2,6-dichlorophenyl)-diphenylsilyl]-2,4-dichlorobenzoic acid has a molecular weight of 562.31 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-carboxy-2,6-dichlorophenyl)-diphenylsilyl]-2,4-dichlorobenzoic acid is sourced from PubChem (CID 3075958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).