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

C20H4Cl6I2O5 — CID 87244217

IUPAC2,3,4,5-tetrachloro-6-(2,5-dichloro-3-hydroxy-4,7-diiodo-6-oxoxanthen-9-yl)benzoic acid
SMILESO=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c(=O)c(Cl)c-2oc2c(I)c(O)c(Cl)cc12
InChIInChI=1S/C20H4Cl6I2O5/c21-5-1-3-7(8-9(20(31)32)11(23)13(25)12(24)10(8)22)4-2-6(27)17(30)14(26)18(4)33-19(3)15(28)16(5)29/h1-2,29H,(H,31,32)
InChIKeyNLJUBSUXNFTFON-UHFFFAOYSA-N
MW790.77 g/mol
LogP9.10
Rot. Bonds2

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

2,3,4,5-tetrachloro-6-(2,5-dichloro-3-hydroxy-4,7-diiodo-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 87244217) has the molecular formula C20H4Cl6I2O5 and a molecular weight of 790.77 g/mol. Its IUPAC name is 2,3,4,5-tetrachloro-6-(2,5-dichloro-3-hydroxy-4,7-diiodo-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name2,3,4,5-tetrachloro-6-(2,5-dichloro-3-hydroxy-4,7-diiodo-6-oxoxanthen-9-yl)benzoic acid
PubChem CID87244217
Molecular FormulaC20H4Cl6I2O5
Molecular Weight790.77 g/mol
Exact Mass787.63
IUPAC Name2,3,4,5-tetrachloro-6-(2,5-dichloro-3-hydroxy-4,7-diiodo-6-oxoxanthen-9-yl)benzoic acid
SMILESO=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c(=O)c(Cl)c-2oc2c(I)c(O)c(Cl)cc12
InChIInChI=1S/C20H4Cl6I2O5/c21-5-1-3-7(8-9(20(31)32)11(23)13(25)12(24)10(8)22)4-2-6(27)17(30)14(26)18(4)33-19(3)15(28)16(5)29/h1-2,29H,(H,31,32)
InChIKeyNLJUBSUXNFTFON-UHFFFAOYSA-N
XLogP9.10
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.77
LogP ≤ 59.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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 2,3,4,5-tetrachloro-6-(2,5-dichloro-3-hydroxy-4,7-diiodo-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of 2,3,4,5-tetrachloro-6-(2,5-dichloro-3-hydroxy-4,7-diiodo-6-oxoxanthen-9-yl)benzoic acid (CID 87244217) is 2,3,4,5-tetrachloro-6-(2,5-dichloro-3-hydroxy-4,7-diiodo-6-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 2,3,4,5-tetrachloro-6-(2,5-dichloro-3-hydroxy-4,7-diiodo-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for 2,3,4,5-tetrachloro-6-(2,5-dichloro-3-hydroxy-4,7-diiodo-6-oxoxanthen-9-yl)benzoic acid is O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c(=O)c(Cl)c-2oc2c(I)c(O)c(Cl)cc12.
What is the InChIKey of 2,3,4,5-tetrachloro-6-(2,5-dichloro-3-hydroxy-4,7-diiodo-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is NLJUBSUXNFTFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H4Cl6I2O5/c21-5-1-3-7(8-9(20(31)32)11(23)13(25)12(24)10(8)22)4-2-6(27)17(30)14(26)18(4)33-19(3)15(28)16(5)29/h1-2,29H,(H,31,32).
What are the key properties of 2,3,4,5-tetrachloro-6-(2,5-dichloro-3-hydroxy-4,7-diiodo-6-oxoxanthen-9-yl)benzoic acid?
2,3,4,5-tetrachloro-6-(2,5-dichloro-3-hydroxy-4,7-diiodo-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 790.77 g/mol, XLogP of 9.10, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrachloro-6-(2,5-dichloro-3-hydroxy-4,7-diiodo-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 87244217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).