1-(6-chloro-5-hydroxy-4-iodo-2-pyridinyl)-1-[6-chloro-4-iodo-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethane-1,2-diol

C14H9Cl2F3I2N2O4 — CID 88919641

IUPAC1-(6-chloro-5-hydroxy-4-iodo-2-pyridinyl)-1-[6-chloro-4-iodo-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethane-1,2-diol
SMILESOCC(O)(c1cc(I)c(O)c(Cl)n1)c1cc(I)c(OCC(F)(F)F)c(Cl)n1
InChIInChI=1S/C14H9Cl2F3I2N2O4/c15-11-9(25)5(20)1-7(22-11)13(26,3-24)8-2-6(21)10(12(16)23-8)27-4-14(17,18)19/h1-2,24-26H,3-4H2
InChIKeyQBDVZCURJJYXJC-UHFFFAOYSA-N
MW650.94 g/mol
LogP3.87
Rot. Bonds5

About 1-(6-chloro-5-hydroxy-4-iodo-2-pyridinyl)-1-[6-chloro-4-iodo-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethane-1,2-diol

1-(6-chloro-5-hydroxy-4-iodo-2-pyridinyl)-1-[6-chloro-4-iodo-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethane-1,2-diol (PubChem CID 88919641) has the molecular formula C14H9Cl2F3I2N2O4 and a molecular weight of 650.94 g/mol. Its IUPAC name is 1-(6-chloro-5-hydroxy-4-iodo-2-pyridinyl)-1-[6-chloro-4-iodo-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethane-1,2-diol.

Molecular Properties

Compound Name1-(6-chloro-5-hydroxy-4-iodo-2-pyridinyl)-1-[6-chloro-4-iodo-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethane-1,2-diol
PubChem CID88919641
Molecular FormulaC14H9Cl2F3I2N2O4
Molecular Weight650.94 g/mol
Exact Mass649.80
IUPAC Name1-(6-chloro-5-hydroxy-4-iodo-2-pyridinyl)-1-[6-chloro-4-iodo-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethane-1,2-diol
SMILESOCC(O)(c1cc(I)c(O)c(Cl)n1)c1cc(I)c(OCC(F)(F)F)c(Cl)n1
InChIInChI=1S/C14H9Cl2F3I2N2O4/c15-11-9(25)5(20)1-7(22-11)13(26,3-24)8-2-6(21)10(12(16)23-8)27-4-14(17,18)19/h1-2,24-26H,3-4H2
InChIKeyQBDVZCURJJYXJC-UHFFFAOYSA-N
XLogP3.87
TPSA95.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.94
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-5-hydroxy-4-iodo-2-pyridinyl)-1-[6-chloro-4-iodo-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethane-1,2-diol?
The IUPAC name of 1-(6-chloro-5-hydroxy-4-iodo-2-pyridinyl)-1-[6-chloro-4-iodo-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethane-1,2-diol (CID 88919641) is 1-(6-chloro-5-hydroxy-4-iodo-2-pyridinyl)-1-[6-chloro-4-iodo-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethane-1,2-diol.
What is the SMILES notation for 1-(6-chloro-5-hydroxy-4-iodo-2-pyridinyl)-1-[6-chloro-4-iodo-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethane-1,2-diol?
The canonical SMILES for 1-(6-chloro-5-hydroxy-4-iodo-2-pyridinyl)-1-[6-chloro-4-iodo-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethane-1,2-diol is OCC(O)(c1cc(I)c(O)c(Cl)n1)c1cc(I)c(OCC(F)(F)F)c(Cl)n1.
What is the InChIKey of 1-(6-chloro-5-hydroxy-4-iodo-2-pyridinyl)-1-[6-chloro-4-iodo-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethane-1,2-diol?
The InChIKey is QBDVZCURJJYXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2F3I2N2O4/c15-11-9(25)5(20)1-7(22-11)13(26,3-24)8-2-6(21)10(12(16)23-8)27-4-14(17,18)19/h1-2,24-26H,3-4H2.
What are the key properties of 1-(6-chloro-5-hydroxy-4-iodo-2-pyridinyl)-1-[6-chloro-4-iodo-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethane-1,2-diol?
1-(6-chloro-5-hydroxy-4-iodo-2-pyridinyl)-1-[6-chloro-4-iodo-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethane-1,2-diol has a molecular weight of 650.94 g/mol, XLogP of 3.87, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-5-hydroxy-4-iodo-2-pyridinyl)-1-[6-chloro-4-iodo-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethane-1,2-diol is sourced from PubChem (CID 88919641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).