[(4E)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl 4-methoxybenzoate

C22H22O7 — CID 25053469

IUPAC[(4E)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl 4-methoxybenzoate
SMILESCOc1ccc(/C=C2\CC(CO)(COC(=O)c3ccc(OC)cc3)OC2=O)cc1
InChIInChI=1S/C22H22O7/c1-26-18-7-3-15(4-8-18)11-17-12-22(13-23,29-21(17)25)14-28-20(24)16-5-9-19(27-2)10-6-16/h3-11,23H,12-14H2,1-2H3/b17-11+
InChIKeyPQLKHTRGIRKEMK-GZTJUZNOSA-N
MW398.41 g/mol
LogP2.62
Rot. Bonds7

About [(4E)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl 4-methoxybenzoate

[(4E)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl 4-methoxybenzoate (PubChem CID 25053469) has the molecular formula C22H22O7 and a molecular weight of 398.41 g/mol. Its IUPAC name is [(4E)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl 4-methoxybenzoate.

Molecular Properties

Compound Name[(4E)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl 4-methoxybenzoate
PubChem CID25053469
Molecular FormulaC22H22O7
Molecular Weight398.41 g/mol
Exact Mass398.14
IUPAC Name[(4E)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl 4-methoxybenzoate
SMILESCOc1ccc(/C=C2\CC(CO)(COC(=O)c3ccc(OC)cc3)OC2=O)cc1
InChIInChI=1S/C22H22O7/c1-26-18-7-3-15(4-8-18)11-17-12-22(13-23,29-21(17)25)14-28-20(24)16-5-9-19(27-2)10-6-16/h3-11,23H,12-14H2,1-2H3/b17-11+
InChIKeyPQLKHTRGIRKEMK-GZTJUZNOSA-N
XLogP2.62
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 [(4E)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl 4-methoxybenzoate?
The IUPAC name of [(4E)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl 4-methoxybenzoate (CID 25053469) is [(4E)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl 4-methoxybenzoate.
What is the SMILES notation for [(4E)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl 4-methoxybenzoate?
The canonical SMILES for [(4E)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl 4-methoxybenzoate is COc1ccc(/C=C2\CC(CO)(COC(=O)c3ccc(OC)cc3)OC2=O)cc1.
What is the InChIKey of [(4E)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl 4-methoxybenzoate?
The InChIKey is PQLKHTRGIRKEMK-GZTJUZNOSA-N. The full InChI is InChI=1S/C22H22O7/c1-26-18-7-3-15(4-8-18)11-17-12-22(13-23,29-21(17)25)14-28-20(24)16-5-9-19(27-2)10-6-16/h3-11,23H,12-14H2,1-2H3/b17-11+.
What are the key properties of [(4E)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl 4-methoxybenzoate?
[(4E)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl 4-methoxybenzoate has a molecular weight of 398.41 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylidene]-5-oxooxolan-2-yl]methyl 4-methoxybenzoate is sourced from PubChem (CID 25053469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).