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

C22H10Cl4I2O5 — CID 46898230

IUPAC2,3,4,5-tetrachloro-6-(3-hydroxy-2,7-diiodo-4,5-dimethyl-6-oxoxanthen-9-yl)benzoic acid
SMILESCc1c2oc3c(C)c(O)c(I)cc3c(-c3c(Cl)c(Cl)c(Cl)c(Cl)c3C(=O)O)c-2cc(I)c1=O
InChIInChI=1S/C22H10Cl4I2O5/c1-5-18(29)9(27)3-7-11(8-4-10(28)19(30)6(2)21(8)33-20(5)7)12-13(22(31)32)15(24)17(26)16(25)14(12)23/h3-4,29H,1-2H3,(H,31,32)
InChIKeyORSZHHBUUJYDLP-UHFFFAOYSA-N
MW749.94 g/mol
LogP8.41
Rot. Bonds2

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

2,3,4,5-tetrachloro-6-(3-hydroxy-2,7-diiodo-4,5-dimethyl-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 46898230) has the molecular formula C22H10Cl4I2O5 and a molecular weight of 749.94 g/mol. Its IUPAC name is 2,3,4,5-tetrachloro-6-(3-hydroxy-2,7-diiodo-4,5-dimethyl-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name2,3,4,5-tetrachloro-6-(3-hydroxy-2,7-diiodo-4,5-dimethyl-6-oxoxanthen-9-yl)benzoic acid
PubChem CID46898230
Molecular FormulaC22H10Cl4I2O5
Molecular Weight749.94 g/mol
Exact Mass747.74
IUPAC Name2,3,4,5-tetrachloro-6-(3-hydroxy-2,7-diiodo-4,5-dimethyl-6-oxoxanthen-9-yl)benzoic acid
SMILESCc1c2oc3c(C)c(O)c(I)cc3c(-c3c(Cl)c(Cl)c(Cl)c(Cl)c3C(=O)O)c-2cc(I)c1=O
InChIInChI=1S/C22H10Cl4I2O5/c1-5-18(29)9(27)3-7-11(8-4-10(28)19(30)6(2)21(8)33-20(5)7)12-13(22(31)32)15(24)17(26)16(25)14(12)23/h3-4,29H,1-2H3,(H,31,32)
InChIKeyORSZHHBUUJYDLP-UHFFFAOYSA-N
XLogP8.41
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.94
LogP ≤ 58.41
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-(3-hydroxy-2,7-diiodo-4,5-dimethyl-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of 2,3,4,5-tetrachloro-6-(3-hydroxy-2,7-diiodo-4,5-dimethyl-6-oxoxanthen-9-yl)benzoic acid (CID 46898230) is 2,3,4,5-tetrachloro-6-(3-hydroxy-2,7-diiodo-4,5-dimethyl-6-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 2,3,4,5-tetrachloro-6-(3-hydroxy-2,7-diiodo-4,5-dimethyl-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for 2,3,4,5-tetrachloro-6-(3-hydroxy-2,7-diiodo-4,5-dimethyl-6-oxoxanthen-9-yl)benzoic acid is Cc1c2oc3c(C)c(O)c(I)cc3c(-c3c(Cl)c(Cl)c(Cl)c(Cl)c3C(=O)O)c-2cc(I)c1=O.
What is the InChIKey of 2,3,4,5-tetrachloro-6-(3-hydroxy-2,7-diiodo-4,5-dimethyl-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is ORSZHHBUUJYDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H10Cl4I2O5/c1-5-18(29)9(27)3-7-11(8-4-10(28)19(30)6(2)21(8)33-20(5)7)12-13(22(31)32)15(24)17(26)16(25)14(12)23/h3-4,29H,1-2H3,(H,31,32).
What are the key properties of 2,3,4,5-tetrachloro-6-(3-hydroxy-2,7-diiodo-4,5-dimethyl-6-oxoxanthen-9-yl)benzoic acid?
2,3,4,5-tetrachloro-6-(3-hydroxy-2,7-diiodo-4,5-dimethyl-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 749.94 g/mol, XLogP of 8.41, 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-(3-hydroxy-2,7-diiodo-4,5-dimethyl-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 46898230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).