[(2Z)-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate

C22H20O6 — CID 110274864

IUPAC[(2Z)-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate
SMILESCOc1ccccc1/C=C1\Oc2cc(OC(=O)C3CCCO3)cc(C)c2C1=O
InChIInChI=1S/C22H20O6/c1-13-10-15(27-22(24)17-8-5-9-26-17)12-18-20(13)21(23)19(28-18)11-14-6-3-4-7-16(14)25-2/h3-4,6-7,10-12,17H,5,8-9H2,1-2H3/b19-11-
InChIKeyXZJFVINODWUAJD-ODLFYWEKSA-N
MW380.40 g/mol
LogP3.70
Rot. Bonds4

About [(2Z)-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate

[(2Z)-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate (PubChem CID 110274864) has the molecular formula C22H20O6 and a molecular weight of 380.40 g/mol. Its IUPAC name is [(2Z)-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate.

Molecular Properties

Compound Name[(2Z)-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate
PubChem CID110274864
Molecular FormulaC22H20O6
Molecular Weight380.40 g/mol
Exact Mass380.13
IUPAC Name[(2Z)-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate
SMILESCOc1ccccc1/C=C1\Oc2cc(OC(=O)C3CCCO3)cc(C)c2C1=O
InChIInChI=1S/C22H20O6/c1-13-10-15(27-22(24)17-8-5-9-26-17)12-18-20(13)21(23)19(28-18)11-14-6-3-4-7-16(14)25-2/h3-4,6-7,10-12,17H,5,8-9H2,1-2H3/b19-11-
InChIKeyXZJFVINODWUAJD-ODLFYWEKSA-N
XLogP3.70
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2Z)-4-methyl-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] oxolane-2-carboxylate
CID 110274900
[(2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate
CID 110274925
[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate
CID 95397683
[(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)propanoate
CID 110273993
[(2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate
CID 110274959
methyl 2-[[(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 110275182
[(2Z)-2-[(2,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate
CID 110274916
[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 7-methoxy-1-benzofuran-2-carboxylate
CID 95398498
[(2Z)-2-[(4-tert-butylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate
CID 110274947
[(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate
CID 95398411
[(2Z)-4-methyl-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2-chloro-2-phenylacetate
CID 110274295
(2Z)-4-methoxy-2-[(2-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 902184

Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate?
The IUPAC name of [(2Z)-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate (CID 110274864) is [(2Z)-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate.
What is the SMILES notation for [(2Z)-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate?
The canonical SMILES for [(2Z)-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate is COc1ccccc1/C=C1\Oc2cc(OC(=O)C3CCCO3)cc(C)c2C1=O.
What is the InChIKey of [(2Z)-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate?
The InChIKey is XZJFVINODWUAJD-ODLFYWEKSA-N. The full InChI is InChI=1S/C22H20O6/c1-13-10-15(27-22(24)17-8-5-9-26-17)12-18-20(13)21(23)19(28-18)11-14-6-3-4-7-16(14)25-2/h3-4,6-7,10-12,17H,5,8-9H2,1-2H3/b19-11-.
What are the key properties of [(2Z)-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate?
[(2Z)-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate has a molecular weight of 380.40 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate is sourced from PubChem (CID 110274864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).