[(2Z)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate

C22H20O5 — CID 110274803

IUPAC[(2Z)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate
SMILESCc1ccc(/C=C2\Oc3c(ccc(OC(=O)C4CCCO4)c3C)C2=O)cc1
InChIInChI=1S/C22H20O5/c1-13-5-7-15(8-6-13)12-19-20(23)16-9-10-17(14(2)21(16)26-19)27-22(24)18-4-3-11-25-18/h5-10,12,18H,3-4,11H2,1-2H3/b19-12-
InChIKeyDATMGIBATDBQFQ-UNOMPAQXSA-N
MW364.40 g/mol
LogP4.00
Rot. Bonds3

About [(2Z)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate

[(2Z)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate (PubChem CID 110274803) has the molecular formula C22H20O5 and a molecular weight of 364.40 g/mol. Its IUPAC name is [(2Z)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate.

Molecular Properties

Compound Name[(2Z)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate
PubChem CID110274803
Molecular FormulaC22H20O5
Molecular Weight364.40 g/mol
Exact Mass364.13
IUPAC Name[(2Z)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate
SMILESCc1ccc(/C=C2\Oc3c(ccc(OC(=O)C4CCCO4)c3C)C2=O)cc1
InChIInChI=1S/C22H20O5/c1-13-5-7-15(8-6-13)12-19-20(23)16-9-10-17(14(2)21(16)26-19)27-22(24)18-4-3-11-25-18/h5-10,12,18H,3-4,11H2,1-2H3/b19-12-
InChIKeyDATMGIBATDBQFQ-UNOMPAQXSA-N
XLogP4.00
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-2-[(4-ethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate
CID 110274821
[(2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate
CID 110274849
[(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate
CID 110274853
[(2Z)-2-[(4-tert-butylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate
CID 110274947
(4-methylphenyl) oxolane-2-carboxylate
CID 143671181
[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-methoxyacetate
CID 95021226
[(2Z)-2-[(4-tert-butylphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-chloropropanoate
CID 110274536
[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate
CID 95018331
[(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-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-chlorobenzoate
CID 95018328
[7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2,6-dimethoxybenzoate
CID 4836530

Frequently Asked Questions

What is the IUPAC name of [(2Z)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate?
The IUPAC name of [(2Z)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate (CID 110274803) is [(2Z)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate.
What is the SMILES notation for [(2Z)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate?
The canonical SMILES for [(2Z)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate is Cc1ccc(/C=C2\Oc3c(ccc(OC(=O)C4CCCO4)c3C)C2=O)cc1.
What is the InChIKey of [(2Z)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate?
The InChIKey is DATMGIBATDBQFQ-UNOMPAQXSA-N. The full InChI is InChI=1S/C22H20O5/c1-13-5-7-15(8-6-13)12-19-20(23)16-9-10-17(14(2)21(16)26-19)27-22(24)18-4-3-11-25-18/h5-10,12,18H,3-4,11H2,1-2H3/b19-12-.
What are the key properties of [(2Z)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate?
[(2Z)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate has a molecular weight of 364.40 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate is sourced from PubChem (CID 110274803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).