6-hydroxy-2,4,5-triiodo-7-methyl-9-(2,3,4,5-tetrachlorophenyl)xanthen-3-one

C20H7Cl4I3O3 — CID 135298546

IUPAC6-hydroxy-2,4,5-triiodo-7-methyl-9-(2,3,4,5-tetrachlorophenyl)xanthen-3-one
SMILESCc1cc2c(-c3cc(Cl)c(Cl)c(Cl)c3Cl)c3cc(I)c(=O)c(I)c-3oc2c(I)c1O
InChIInChI=1S/C20H7Cl4I3O3/c1-5-2-7-11(6-3-9(21)13(23)14(24)12(6)22)8-4-10(25)18(29)16(27)20(8)30-19(7)15(26)17(5)28/h2-4,28H,1H3
InChIKeyMLTFQFORUUBAHA-UHFFFAOYSA-N
MW817.80 g/mol
LogP9.01
Rot. Bonds1

About 6-hydroxy-2,4,5-triiodo-7-methyl-9-(2,3,4,5-tetrachlorophenyl)xanthen-3-one

6-hydroxy-2,4,5-triiodo-7-methyl-9-(2,3,4,5-tetrachlorophenyl)xanthen-3-one (PubChem CID 135298546) has the molecular formula C20H7Cl4I3O3 and a molecular weight of 817.80 g/mol. Its IUPAC name is 6-hydroxy-2,4,5-triiodo-7-methyl-9-(2,3,4,5-tetrachlorophenyl)xanthen-3-one.

Molecular Properties

Compound Name6-hydroxy-2,4,5-triiodo-7-methyl-9-(2,3,4,5-tetrachlorophenyl)xanthen-3-one
PubChem CID135298546
Molecular FormulaC20H7Cl4I3O3
Molecular Weight817.80 g/mol
Exact Mass815.63
IUPAC Name6-hydroxy-2,4,5-triiodo-7-methyl-9-(2,3,4,5-tetrachlorophenyl)xanthen-3-one
SMILESCc1cc2c(-c3cc(Cl)c(Cl)c(Cl)c3Cl)c3cc(I)c(=O)c(I)c-3oc2c(I)c1O
InChIInChI=1S/C20H7Cl4I3O3/c1-5-2-7-11(6-3-9(21)13(23)14(24)12(6)22)8-4-10(25)18(29)16(27)20(8)30-19(7)15(26)17(5)28/h2-4,28H,1H3
InChIKeyMLTFQFORUUBAHA-UHFFFAOYSA-N
XLogP9.01
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.80
LogP ≤ 59.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

Analyze 6-hydroxy-2,4,5-triiodo-7-methyl-9-(2,3,4,5-tetrachlorophenyl)xanthen-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-2,4,5-triiodo-7-methyl-9-(2,3,4,5-tetrachlorophenyl)xanthen-3-one?
The IUPAC name of 6-hydroxy-2,4,5-triiodo-7-methyl-9-(2,3,4,5-tetrachlorophenyl)xanthen-3-one (CID 135298546) is 6-hydroxy-2,4,5-triiodo-7-methyl-9-(2,3,4,5-tetrachlorophenyl)xanthen-3-one.
What is the SMILES notation for 6-hydroxy-2,4,5-triiodo-7-methyl-9-(2,3,4,5-tetrachlorophenyl)xanthen-3-one?
The canonical SMILES for 6-hydroxy-2,4,5-triiodo-7-methyl-9-(2,3,4,5-tetrachlorophenyl)xanthen-3-one is Cc1cc2c(-c3cc(Cl)c(Cl)c(Cl)c3Cl)c3cc(I)c(=O)c(I)c-3oc2c(I)c1O.
What is the InChIKey of 6-hydroxy-2,4,5-triiodo-7-methyl-9-(2,3,4,5-tetrachlorophenyl)xanthen-3-one?
The InChIKey is MLTFQFORUUBAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H7Cl4I3O3/c1-5-2-7-11(6-3-9(21)13(23)14(24)12(6)22)8-4-10(25)18(29)16(27)20(8)30-19(7)15(26)17(5)28/h2-4,28H,1H3.
What are the key properties of 6-hydroxy-2,4,5-triiodo-7-methyl-9-(2,3,4,5-tetrachlorophenyl)xanthen-3-one?
6-hydroxy-2,4,5-triiodo-7-methyl-9-(2,3,4,5-tetrachlorophenyl)xanthen-3-one has a molecular weight of 817.80 g/mol, XLogP of 9.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2,4,5-triiodo-7-methyl-9-(2,3,4,5-tetrachlorophenyl)xanthen-3-one is sourced from PubChem (CID 135298546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).