(4Z)-4-[(3-fluoro-2-hydroxyphenyl)-hydroxymethylidene]oxolane-2,3-dione

C11H7FO5 — CID 21293295

IUPAC(4Z)-4-[(3-fluoro-2-hydroxyphenyl)-hydroxymethylidene]oxolane-2,3-dione
SMILESO=C1OC/C(=C(/O)c2cccc(F)c2O)C1=O
InChIInChI=1S/C11H7FO5/c12-7-3-1-2-5(9(7)14)8(13)6-4-17-11(16)10(6)15/h1-3,13-14H,4H2/b8-6-
InChIKeySMUWDTMLUAJESV-VURMDHGXSA-N
MW238.17 g/mol
LogP0.93
Rot. Bonds1

About (4Z)-4-[(3-fluoro-2-hydroxyphenyl)-hydroxymethylidene]oxolane-2,3-dione

(4Z)-4-[(3-fluoro-2-hydroxyphenyl)-hydroxymethylidene]oxolane-2,3-dione (PubChem CID 21293295) has the molecular formula C11H7FO5 and a molecular weight of 238.17 g/mol. Its IUPAC name is (4Z)-4-[(3-fluoro-2-hydroxyphenyl)-hydroxymethylidene]oxolane-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3-fluoro-2-hydroxyphenyl)-hydroxymethylidene]oxolane-2,3-dione
PubChem CID21293295
Molecular FormulaC11H7FO5
Molecular Weight238.17 g/mol
Exact Mass238.03
IUPAC Name(4Z)-4-[(3-fluoro-2-hydroxyphenyl)-hydroxymethylidene]oxolane-2,3-dione
SMILESO=C1OC/C(=C(/O)c2cccc(F)c2O)C1=O
InChIInChI=1S/C11H7FO5/c12-7-3-1-2-5(9(7)14)8(13)6-4-17-11(16)10(6)15/h1-3,13-14H,4H2/b8-6-
InChIKeySMUWDTMLUAJESV-VURMDHGXSA-N
XLogP0.93
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.17
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-fluoro-2-hydroxyphenyl)-hydroxymethylidene]oxolane-2,3-dione?
The IUPAC name of (4Z)-4-[(3-fluoro-2-hydroxyphenyl)-hydroxymethylidene]oxolane-2,3-dione (CID 21293295) is (4Z)-4-[(3-fluoro-2-hydroxyphenyl)-hydroxymethylidene]oxolane-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3-fluoro-2-hydroxyphenyl)-hydroxymethylidene]oxolane-2,3-dione?
The canonical SMILES for (4Z)-4-[(3-fluoro-2-hydroxyphenyl)-hydroxymethylidene]oxolane-2,3-dione is O=C1OC/C(=C(/O)c2cccc(F)c2O)C1=O.
What is the InChIKey of (4Z)-4-[(3-fluoro-2-hydroxyphenyl)-hydroxymethylidene]oxolane-2,3-dione?
The InChIKey is SMUWDTMLUAJESV-VURMDHGXSA-N. The full InChI is InChI=1S/C11H7FO5/c12-7-3-1-2-5(9(7)14)8(13)6-4-17-11(16)10(6)15/h1-3,13-14H,4H2/b8-6-.
What are the key properties of (4Z)-4-[(3-fluoro-2-hydroxyphenyl)-hydroxymethylidene]oxolane-2,3-dione?
(4Z)-4-[(3-fluoro-2-hydroxyphenyl)-hydroxymethylidene]oxolane-2,3-dione has a molecular weight of 238.17 g/mol, XLogP of 0.93, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-fluoro-2-hydroxyphenyl)-hydroxymethylidene]oxolane-2,3-dione is sourced from PubChem (CID 21293295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).