2-[(2-carboxy-4-chlorophenyl)diselanyl]-5-chlorobenzoic acid

C14H8Cl2O4Se2 — CID 162373271

IUPAC2-[(2-carboxy-4-chlorophenyl)diselanyl]-5-chlorobenzoic acid
SMILESO=C(O)c1cc(Cl)ccc1[Se][Se]c1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C14H8Cl2O4Se2/c15-7-1-3-11(9(5-7)13(17)18)21-22-12-4-2-8(16)6-10(12)14(19)20/h1-6H,(H,17,18)(H,19,20)
InChIKeyTVTUOIVYXUQSOG-UHFFFAOYSA-N
MW469.04 g/mol
LogP1.66
Rot. Bonds5

About 2-[(2-carboxy-4-chlorophenyl)diselanyl]-5-chlorobenzoic acid

2-[(2-carboxy-4-chlorophenyl)diselanyl]-5-chlorobenzoic acid (PubChem CID 162373271) has the molecular formula C14H8Cl2O4Se2 and a molecular weight of 469.04 g/mol. Its IUPAC name is 2-[(2-carboxy-4-chlorophenyl)diselanyl]-5-chlorobenzoic acid.

Molecular Properties

Compound Name2-[(2-carboxy-4-chlorophenyl)diselanyl]-5-chlorobenzoic acid
PubChem CID162373271
Molecular FormulaC14H8Cl2O4Se2
Molecular Weight469.04 g/mol
Exact Mass469.81
IUPAC Name2-[(2-carboxy-4-chlorophenyl)diselanyl]-5-chlorobenzoic acid
SMILESO=C(O)c1cc(Cl)ccc1[Se][Se]c1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C14H8Cl2O4Se2/c15-7-1-3-11(9(5-7)13(17)18)21-22-12-4-2-8(16)6-10(12)14(19)20/h1-6H,(H,17,18)(H,19,20)
InChIKeyTVTUOIVYXUQSOG-UHFFFAOYSA-N
XLogP1.66
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.04
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-carboxy-4-chlorophenyl)diselanyl]-5-chlorobenzoic acid?
The IUPAC name of 2-[(2-carboxy-4-chlorophenyl)diselanyl]-5-chlorobenzoic acid (CID 162373271) is 2-[(2-carboxy-4-chlorophenyl)diselanyl]-5-chlorobenzoic acid.
What is the SMILES notation for 2-[(2-carboxy-4-chlorophenyl)diselanyl]-5-chlorobenzoic acid?
The canonical SMILES for 2-[(2-carboxy-4-chlorophenyl)diselanyl]-5-chlorobenzoic acid is O=C(O)c1cc(Cl)ccc1[Se][Se]c1ccc(Cl)cc1C(=O)O.
What is the InChIKey of 2-[(2-carboxy-4-chlorophenyl)diselanyl]-5-chlorobenzoic acid?
The InChIKey is TVTUOIVYXUQSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2O4Se2/c15-7-1-3-11(9(5-7)13(17)18)21-22-12-4-2-8(16)6-10(12)14(19)20/h1-6H,(H,17,18)(H,19,20).
What are the key properties of 2-[(2-carboxy-4-chlorophenyl)diselanyl]-5-chlorobenzoic acid?
2-[(2-carboxy-4-chlorophenyl)diselanyl]-5-chlorobenzoic acid has a molecular weight of 469.04 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-carboxy-4-chlorophenyl)diselanyl]-5-chlorobenzoic acid is sourced from PubChem (CID 162373271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).