2,2-difluoro-3-(furan-2-yl)-3-(2-hydroxy-3,5-diiodobenzoyl)oxypropanoate;2,2-difluoro-3-(furan-2-yl)-3-(2,3,5-triiodobenzoyl)oxypropanoate

C28H13F4I5O11-2 — CID 158900312

IUPAC2,2-difluoro-3-(furan-2-yl)-3-(2-hydroxy-3,5-diiodobenzoyl)oxypropanoate;2,2-difluoro-3-(furan-2-yl)-3-(2,3,5-triiodobenzoyl)oxypropanoate
SMILESO=C(OC(c1ccco1)C(F)(F)C(=O)[O-])c1cc(I)cc(I)c1I.O=C(OC(c1ccco1)C(F)(F)C(=O)[O-])c1cc(I)cc(I)c1O
InChIInChI=1S/C14H7F2I3O5.C14H8F2I2O6/c2*15-14(16,13(21)22)11(9-2-1-3-23-9)24-12(20)7-4-6(17)5-8(18)10(7)19/h1-5,11H,(H,21,22);1-5,11,19H,(H,21,22)/p-2
InChIKeyJFIWDTYQGIWJHH-UHFFFAOYSA-L
MW1235.91 g/mol
LogP5.85
Rot. Bonds10

About 2,2-difluoro-3-(furan-2-yl)-3-(2-hydroxy-3,5-diiodobenzoyl)oxypropanoate;2,2-difluoro-3-(furan-2-yl)-3-(2,3,5-triiodobenzoyl)oxypropanoate

2,2-difluoro-3-(furan-2-yl)-3-(2-hydroxy-3,5-diiodobenzoyl)oxypropanoate;2,2-difluoro-3-(furan-2-yl)-3-(2,3,5-triiodobenzoyl)oxypropanoate (PubChem CID 158900312) has the molecular formula C28H13F4I5O11-2 and a molecular weight of 1235.91 g/mol. Its IUPAC name is 2,2-difluoro-3-(furan-2-yl)-3-(2-hydroxy-3,5-diiodobenzoyl)oxypropanoate;2,2-difluoro-3-(furan-2-yl)-3-(2,3,5-triiodobenzoyl)oxypropanoate.

Molecular Properties

Compound Name2,2-difluoro-3-(furan-2-yl)-3-(2-hydroxy-3,5-diiodobenzoyl)oxypropanoate;2,2-difluoro-3-(furan-2-yl)-3-(2,3,5-triiodobenzoyl)oxypropanoate
PubChem CID158900312
Molecular FormulaC28H13F4I5O11-2
Molecular Weight1235.91 g/mol
Exact Mass1235.56
IUPAC Name2,2-difluoro-3-(furan-2-yl)-3-(2-hydroxy-3,5-diiodobenzoyl)oxypropanoate;2,2-difluoro-3-(furan-2-yl)-3-(2,3,5-triiodobenzoyl)oxypropanoate
SMILESO=C(OC(c1ccco1)C(F)(F)C(=O)[O-])c1cc(I)cc(I)c1I.O=C(OC(c1ccco1)C(F)(F)C(=O)[O-])c1cc(I)cc(I)c1O
InChIInChI=1S/C14H7F2I3O5.C14H8F2I2O6/c2*15-14(16,13(21)22)11(9-2-1-3-23-9)24-12(20)7-4-6(17)5-8(18)10(7)19/h1-5,11H,(H,21,22);1-5,11,19H,(H,21,22)/p-2
InChIKeyJFIWDTYQGIWJHH-UHFFFAOYSA-L
XLogP5.85
TPSA179.37 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001235.91
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2,2-difluoro-3-(furan-2-yl)-3-(2-hydroxy-3,5-diiodobenzoyl)oxypropanoate;2,2-difluoro-3-(furan-2-yl)-3-(2,3,5-triiodobenzoyl)oxypropanoate 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 2,2-difluoro-3-(furan-2-yl)-3-(2-hydroxy-3,5-diiodobenzoyl)oxypropanoate;2,2-difluoro-3-(furan-2-yl)-3-(2,3,5-triiodobenzoyl)oxypropanoate?
The IUPAC name of 2,2-difluoro-3-(furan-2-yl)-3-(2-hydroxy-3,5-diiodobenzoyl)oxypropanoate;2,2-difluoro-3-(furan-2-yl)-3-(2,3,5-triiodobenzoyl)oxypropanoate (CID 158900312) is 2,2-difluoro-3-(furan-2-yl)-3-(2-hydroxy-3,5-diiodobenzoyl)oxypropanoate;2,2-difluoro-3-(furan-2-yl)-3-(2,3,5-triiodobenzoyl)oxypropanoate.
What is the SMILES notation for 2,2-difluoro-3-(furan-2-yl)-3-(2-hydroxy-3,5-diiodobenzoyl)oxypropanoate;2,2-difluoro-3-(furan-2-yl)-3-(2,3,5-triiodobenzoyl)oxypropanoate?
The canonical SMILES for 2,2-difluoro-3-(furan-2-yl)-3-(2-hydroxy-3,5-diiodobenzoyl)oxypropanoate;2,2-difluoro-3-(furan-2-yl)-3-(2,3,5-triiodobenzoyl)oxypropanoate is O=C(OC(c1ccco1)C(F)(F)C(=O)[O-])c1cc(I)cc(I)c1I.O=C(OC(c1ccco1)C(F)(F)C(=O)[O-])c1cc(I)cc(I)c1O.
What is the InChIKey of 2,2-difluoro-3-(furan-2-yl)-3-(2-hydroxy-3,5-diiodobenzoyl)oxypropanoate;2,2-difluoro-3-(furan-2-yl)-3-(2,3,5-triiodobenzoyl)oxypropanoate?
The InChIKey is JFIWDTYQGIWJHH-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H7F2I3O5.C14H8F2I2O6/c2*15-14(16,13(21)22)11(9-2-1-3-23-9)24-12(20)7-4-6(17)5-8(18)10(7)19/h1-5,11H,(H,21,22);1-5,11,19H,(H,21,22)/p-2.
What are the key properties of 2,2-difluoro-3-(furan-2-yl)-3-(2-hydroxy-3,5-diiodobenzoyl)oxypropanoate;2,2-difluoro-3-(furan-2-yl)-3-(2,3,5-triiodobenzoyl)oxypropanoate?
2,2-difluoro-3-(furan-2-yl)-3-(2-hydroxy-3,5-diiodobenzoyl)oxypropanoate;2,2-difluoro-3-(furan-2-yl)-3-(2,3,5-triiodobenzoyl)oxypropanoate has a molecular weight of 1235.91 g/mol, XLogP of 5.85, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-(furan-2-yl)-3-(2-hydroxy-3,5-diiodobenzoyl)oxypropanoate;2,2-difluoro-3-(furan-2-yl)-3-(2,3,5-triiodobenzoyl)oxypropanoate is sourced from PubChem (CID 158900312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).