(2R,3R,4Z)-2-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)methylidene]-5-oxooxolane-3-carboxylic acid

C22H22O6 — CID 102348433

IUPAC(2R,3R,4Z)-2-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)methylidene]-5-oxooxolane-3-carboxylic acid
SMILESCCOc1ccc(/C=C2\C(=O)O[C@@H](c3ccc(OCC)cc3)[C@@H]2C(=O)O)cc1
InChIInChI=1S/C22H22O6/c1-3-26-16-9-5-14(6-10-16)13-18-19(21(23)24)20(28-22(18)25)15-7-11-17(12-8-15)27-4-2/h5-13,19-20H,3-4H2,1-2H3,(H,23,24)/b18-13-/t19-,20+/m1/s1
InChIKeyUQGLKWPVSWVISM-RSMHHRRNSA-N
MW382.41 g/mol
LogP3.87
Rot. Bonds7

About (2R,3R,4Z)-2-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)methylidene]-5-oxooxolane-3-carboxylic acid

(2R,3R,4Z)-2-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)methylidene]-5-oxooxolane-3-carboxylic acid (PubChem CID 102348433) has the molecular formula C22H22O6 and a molecular weight of 382.41 g/mol. Its IUPAC name is (2R,3R,4Z)-2-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)methylidene]-5-oxooxolane-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4Z)-2-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)methylidene]-5-oxooxolane-3-carboxylic acid
PubChem CID102348433
Molecular FormulaC22H22O6
Molecular Weight382.41 g/mol
Exact Mass382.14
IUPAC Name(2R,3R,4Z)-2-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)methylidene]-5-oxooxolane-3-carboxylic acid
SMILESCCOc1ccc(/C=C2\C(=O)O[C@@H](c3ccc(OCC)cc3)[C@@H]2C(=O)O)cc1
InChIInChI=1S/C22H22O6/c1-3-26-16-9-5-14(6-10-16)13-18-19(21(23)24)20(28-22(18)25)15-7-11-17(12-8-15)27-4-2/h5-13,19-20H,3-4H2,1-2H3,(H,23,24)/b18-13-/t19-,20+/m1/s1
InChIKeyUQGLKWPVSWVISM-RSMHHRRNSA-N
XLogP3.87
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4Z)-2-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)methylidene]-5-oxooxolane-3-carboxylic acid?
The IUPAC name of (2R,3R,4Z)-2-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)methylidene]-5-oxooxolane-3-carboxylic acid (CID 102348433) is (2R,3R,4Z)-2-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)methylidene]-5-oxooxolane-3-carboxylic acid.
What is the SMILES notation for (2R,3R,4Z)-2-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)methylidene]-5-oxooxolane-3-carboxylic acid?
The canonical SMILES for (2R,3R,4Z)-2-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)methylidene]-5-oxooxolane-3-carboxylic acid is CCOc1ccc(/C=C2\C(=O)O[C@@H](c3ccc(OCC)cc3)[C@@H]2C(=O)O)cc1.
What is the InChIKey of (2R,3R,4Z)-2-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)methylidene]-5-oxooxolane-3-carboxylic acid?
The InChIKey is UQGLKWPVSWVISM-RSMHHRRNSA-N. The full InChI is InChI=1S/C22H22O6/c1-3-26-16-9-5-14(6-10-16)13-18-19(21(23)24)20(28-22(18)25)15-7-11-17(12-8-15)27-4-2/h5-13,19-20H,3-4H2,1-2H3,(H,23,24)/b18-13-/t19-,20+/m1/s1.
What are the key properties of (2R,3R,4Z)-2-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)methylidene]-5-oxooxolane-3-carboxylic acid?
(2R,3R,4Z)-2-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)methylidene]-5-oxooxolane-3-carboxylic acid has a molecular weight of 382.41 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4Z)-2-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)methylidene]-5-oxooxolane-3-carboxylic acid is sourced from PubChem (CID 102348433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).