3,6-dichloro-2-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzoic acid

C20H6Cl2I4O5 — CID 4526798

IUPAC3,6-dichloro-2-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzoic acid
SMILESO=C(O)c1c(Cl)ccc(Cl)c1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c(O)c(I)cc12
InChIInChI=1S/C20H6Cl2I4O5/c21-7-1-2-8(22)13(20(29)30)12(7)11-5-3-9(23)16(27)14(25)18(5)31-19-6(11)4-10(24)17(28)15(19)26/h1-4,27H,(H,29,30)
InChIKeyVWOSOMIYKBKWDA-UHFFFAOYSA-N
MW904.78 g/mol
LogP7.69
Rot. Bonds2

About 3,6-dichloro-2-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzoic acid

3,6-dichloro-2-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 4526798) has the molecular formula C20H6Cl2I4O5 and a molecular weight of 904.78 g/mol. Its IUPAC name is 3,6-dichloro-2-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name3,6-dichloro-2-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzoic acid
PubChem CID4526798
Molecular FormulaC20H6Cl2I4O5
Molecular Weight904.78 g/mol
Exact Mass903.58
IUPAC Name3,6-dichloro-2-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzoic acid
SMILESO=C(O)c1c(Cl)ccc(Cl)c1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c(O)c(I)cc12
InChIInChI=1S/C20H6Cl2I4O5/c21-7-1-2-8(22)13(20(29)30)12(7)11-5-3-9(23)16(27)14(25)18(5)31-19-6(11)4-10(24)17(28)15(19)26/h1-4,27H,(H,29,30)
InChIKeyVWOSOMIYKBKWDA-UHFFFAOYSA-N
XLogP7.69
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500904.78
LogP ≤ 57.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 3,6-dichloro-2-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of 3,6-dichloro-2-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzoic acid (CID 4526798) is 3,6-dichloro-2-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 3,6-dichloro-2-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for 3,6-dichloro-2-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzoic acid is O=C(O)c1c(Cl)ccc(Cl)c1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c(O)c(I)cc12.
What is the InChIKey of 3,6-dichloro-2-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is VWOSOMIYKBKWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H6Cl2I4O5/c21-7-1-2-8(22)13(20(29)30)12(7)11-5-3-9(23)16(27)14(25)18(5)31-19-6(11)4-10(24)17(28)15(19)26/h1-4,27H,(H,29,30).
What are the key properties of 3,6-dichloro-2-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzoic acid?
3,6-dichloro-2-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 904.78 g/mol, XLogP of 7.69, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-2-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 4526798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).