ethyl 2,3,4,5-tetrachloro-6-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzoate

C22H8Cl4I4O5 — CID 52942151

IUPACethyl 2,3,4,5-tetrachloro-6-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzoate
SMILESCCOC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c(O)c(I)cc12
InChIInChI=1S/C22H8Cl4I4O5/c1-2-34-22(33)11-10(12(23)14(25)15(26)13(11)24)9-5-3-7(27)18(31)16(29)20(5)35-21-6(9)4-8(28)19(32)17(21)30/h3-4,31H,2H2,1H3
InChIKeySNXLSBGTAFAUID-UHFFFAOYSA-N
MW1001.73 g/mol
LogP9.48
Rot. Bonds3

About ethyl 2,3,4,5-tetrachloro-6-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzoate

ethyl 2,3,4,5-tetrachloro-6-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzoate (PubChem CID 52942151) has the molecular formula C22H8Cl4I4O5 and a molecular weight of 1001.73 g/mol. Its IUPAC name is ethyl 2,3,4,5-tetrachloro-6-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzoate.

Molecular Properties

Compound Nameethyl 2,3,4,5-tetrachloro-6-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzoate
PubChem CID52942151
Molecular FormulaC22H8Cl4I4O5
Molecular Weight1001.73 g/mol
Exact Mass999.53
IUPAC Nameethyl 2,3,4,5-tetrachloro-6-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzoate
SMILESCCOC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c(O)c(I)cc12
InChIInChI=1S/C22H8Cl4I4O5/c1-2-34-22(33)11-10(12(23)14(25)15(26)13(11)24)9-5-3-7(27)18(31)16(29)20(5)35-21-6(9)4-8(28)19(32)17(21)30/h3-4,31H,2H2,1H3
InChIKeySNXLSBGTAFAUID-UHFFFAOYSA-N
XLogP9.48
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001001.73
LogP ≤ 59.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 ethyl 2,3,4,5-tetrachloro-6-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzoate 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 ethyl 2,3,4,5-tetrachloro-6-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzoate?
The IUPAC name of ethyl 2,3,4,5-tetrachloro-6-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzoate (CID 52942151) is ethyl 2,3,4,5-tetrachloro-6-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzoate.
What is the SMILES notation for ethyl 2,3,4,5-tetrachloro-6-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzoate?
The canonical SMILES for ethyl 2,3,4,5-tetrachloro-6-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzoate is CCOC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c(O)c(I)cc12.
What is the InChIKey of ethyl 2,3,4,5-tetrachloro-6-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzoate?
The InChIKey is SNXLSBGTAFAUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H8Cl4I4O5/c1-2-34-22(33)11-10(12(23)14(25)15(26)13(11)24)9-5-3-7(27)18(31)16(29)20(5)35-21-6(9)4-8(28)19(32)17(21)30/h3-4,31H,2H2,1H3.
What are the key properties of ethyl 2,3,4,5-tetrachloro-6-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzoate?
ethyl 2,3,4,5-tetrachloro-6-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzoate has a molecular weight of 1001.73 g/mol, XLogP of 9.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3,4,5-tetrachloro-6-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzoate is sourced from PubChem (CID 52942151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).