2',7'-difluoro-3'-(1-iodoethoxy)-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one

C23H15F2IO5 — CID 143083374

IUPAC2',7'-difluoro-3'-(1-iodoethoxy)-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCOc1cc2c(cc1F)C1(OC(=O)c3ccccc31)c1cc(F)c(OC(C)I)cc1O2
InChIInChI=1S/C23H15F2IO5/c1-11(26)29-21-10-19-15(8-17(21)25)23(13-6-4-3-5-12(13)22(27)31-23)14-7-16(24)20(28-2)9-18(14)30-19/h3-11H,1-2H3
InChIKeyOMHAIBUCLBBSGM-UHFFFAOYSA-N
MW536.27 g/mol
LogP5.70
Rot. Bonds3

About 2',7'-difluoro-3'-(1-iodoethoxy)-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one

2',7'-difluoro-3'-(1-iodoethoxy)-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 143083374) has the molecular formula C23H15F2IO5 and a molecular weight of 536.27 g/mol. Its IUPAC name is 2',7'-difluoro-3'-(1-iodoethoxy)-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name2',7'-difluoro-3'-(1-iodoethoxy)-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID143083374
Molecular FormulaC23H15F2IO5
Molecular Weight536.27 g/mol
Exact Mass535.99
IUPAC Name2',7'-difluoro-3'-(1-iodoethoxy)-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCOc1cc2c(cc1F)C1(OC(=O)c3ccccc31)c1cc(F)c(OC(C)I)cc1O2
InChIInChI=1S/C23H15F2IO5/c1-11(26)29-21-10-19-15(8-17(21)25)23(13-6-4-3-5-12(13)22(27)31-23)14-7-16(24)20(28-2)9-18(14)30-19/h3-11H,1-2H3
InChIKeyOMHAIBUCLBBSGM-UHFFFAOYSA-N
XLogP5.70
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.27
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2',7'-difluoro-3'-(1-iodoethoxy)-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 2',7'-difluoro-3'-(1-iodoethoxy)-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one (CID 143083374) is 2',7'-difluoro-3'-(1-iodoethoxy)-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 2',7'-difluoro-3'-(1-iodoethoxy)-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 2',7'-difluoro-3'-(1-iodoethoxy)-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one is COc1cc2c(cc1F)C1(OC(=O)c3ccccc31)c1cc(F)c(OC(C)I)cc1O2.
What is the InChIKey of 2',7'-difluoro-3'-(1-iodoethoxy)-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is OMHAIBUCLBBSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F2IO5/c1-11(26)29-21-10-19-15(8-17(21)25)23(13-6-4-3-5-12(13)22(27)31-23)14-7-16(24)20(28-2)9-18(14)30-19/h3-11H,1-2H3.
What are the key properties of 2',7'-difluoro-3'-(1-iodoethoxy)-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
2',7'-difluoro-3'-(1-iodoethoxy)-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 536.27 g/mol, XLogP of 5.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2',7'-difluoro-3'-(1-iodoethoxy)-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 143083374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).