dimethyl 3-iodo-2-(4-iodophenyl)-4-phenyl-2H-pyran-5,6-dicarboxylate

C21H16I2O5 — CID 102593093

IUPACdimethyl 3-iodo-2-(4-iodophenyl)-4-phenyl-2H-pyran-5,6-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(c2ccccc2)=C(I)C(c2ccc(I)cc2)O1
InChIInChI=1S/C21H16I2O5/c1-26-20(24)16-15(12-6-4-3-5-7-12)17(23)18(28-19(16)21(25)27-2)13-8-10-14(22)11-9-13/h3-11,18H,1-2H3
InChIKeyQIKSJMQNNBJDBO-UHFFFAOYSA-N
MW602.16 g/mol
LogP4.81
Rot. Bonds4

About dimethyl 3-iodo-2-(4-iodophenyl)-4-phenyl-2H-pyran-5,6-dicarboxylate

dimethyl 3-iodo-2-(4-iodophenyl)-4-phenyl-2H-pyran-5,6-dicarboxylate (PubChem CID 102593093) has the molecular formula C21H16I2O5 and a molecular weight of 602.16 g/mol. Its IUPAC name is dimethyl 3-iodo-2-(4-iodophenyl)-4-phenyl-2H-pyran-5,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-iodo-2-(4-iodophenyl)-4-phenyl-2H-pyran-5,6-dicarboxylate
PubChem CID102593093
Molecular FormulaC21H16I2O5
Molecular Weight602.16 g/mol
Exact Mass601.91
IUPAC Namedimethyl 3-iodo-2-(4-iodophenyl)-4-phenyl-2H-pyran-5,6-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(c2ccccc2)=C(I)C(c2ccc(I)cc2)O1
InChIInChI=1S/C21H16I2O5/c1-26-20(24)16-15(12-6-4-3-5-7-12)17(23)18(28-19(16)21(25)27-2)13-8-10-14(22)11-9-13/h3-11,18H,1-2H3
InChIKeyQIKSJMQNNBJDBO-UHFFFAOYSA-N
XLogP4.81
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.16
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze dimethyl 3-iodo-2-(4-iodophenyl)-4-phenyl-2H-pyran-5,6-dicarboxylate 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 dimethyl 3-iodo-2-(4-iodophenyl)-4-phenyl-2H-pyran-5,6-dicarboxylate?
The IUPAC name of dimethyl 3-iodo-2-(4-iodophenyl)-4-phenyl-2H-pyran-5,6-dicarboxylate (CID 102593093) is dimethyl 3-iodo-2-(4-iodophenyl)-4-phenyl-2H-pyran-5,6-dicarboxylate.
What is the SMILES notation for dimethyl 3-iodo-2-(4-iodophenyl)-4-phenyl-2H-pyran-5,6-dicarboxylate?
The canonical SMILES for dimethyl 3-iodo-2-(4-iodophenyl)-4-phenyl-2H-pyran-5,6-dicarboxylate is COC(=O)C1=C(C(=O)OC)C(c2ccccc2)=C(I)C(c2ccc(I)cc2)O1.
What is the InChIKey of dimethyl 3-iodo-2-(4-iodophenyl)-4-phenyl-2H-pyran-5,6-dicarboxylate?
The InChIKey is QIKSJMQNNBJDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16I2O5/c1-26-20(24)16-15(12-6-4-3-5-7-12)17(23)18(28-19(16)21(25)27-2)13-8-10-14(22)11-9-13/h3-11,18H,1-2H3.
What are the key properties of dimethyl 3-iodo-2-(4-iodophenyl)-4-phenyl-2H-pyran-5,6-dicarboxylate?
dimethyl 3-iodo-2-(4-iodophenyl)-4-phenyl-2H-pyran-5,6-dicarboxylate has a molecular weight of 602.16 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-iodo-2-(4-iodophenyl)-4-phenyl-2H-pyran-5,6-dicarboxylate is sourced from PubChem (CID 102593093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).