[(2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate

C22H17ClO7 — CID 110274959

IUPAC[(2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate
SMILESO=C1/C(=C/c2cc(Cl)cc3c2OCOC3)Oc2cc(OC(=O)C3CCCO3)ccc21
InChIInChI=1S/C22H17ClO7/c23-14-6-12(21-13(7-14)10-26-11-28-21)8-19-20(24)16-4-3-15(9-18(16)30-19)29-22(25)17-2-1-5-27-17/h3-4,6-9,17H,1-2,5,10-11H2/b19-8-
InChIKeyPCMTWNKRAWQYSN-UWVJOHFNSA-N
MW428.82 g/mol
LogP3.91
Rot. Bonds3

About [(2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate

[(2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate (PubChem CID 110274959) has the molecular formula C22H17ClO7 and a molecular weight of 428.82 g/mol. Its IUPAC name is [(2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate.

Molecular Properties

Compound Name[(2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate
PubChem CID110274959
Molecular FormulaC22H17ClO7
Molecular Weight428.82 g/mol
Exact Mass428.07
IUPAC Name[(2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate
SMILESO=C1/C(=C/c2cc(Cl)cc3c2OCOC3)Oc2cc(OC(=O)C3CCCO3)ccc21
InChIInChI=1S/C22H17ClO7/c23-14-6-12(21-13(7-14)10-26-11-28-21)8-19-20(24)16-4-3-15(9-18(16)30-19)29-22(25)17-2-1-5-27-17/h3-4,6-9,17H,1-2,5,10-11H2/b19-8-
InChIKeyPCMTWNKRAWQYSN-UWVJOHFNSA-N
XLogP3.91
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.82
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate
CID 110274849
[(2Z)-2-[(2,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate
CID 110274916
[(2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate
CID 110274925
[(2Z)-2-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate
CID 95397691
[(2Z)-2-[(4-tert-butylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate
CID 110274947
[2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] cyclohexanecarboxylate
CID 5264752
[(2Z)-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate
CID 110274864
[(2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-bromobenzoate
CID 95397707
[2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] acetate
CID 5263943
[(2Z)-2-[(2,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 1,3-benzodioxole-5-carboxylate
CID 6316010
2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-7-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-1-benzofuran-3-one
CID 163181650
(2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-7-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-1-benzofuran-3-one
CID 29105215

Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate?
The IUPAC name of [(2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate (CID 110274959) is [(2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate.
What is the SMILES notation for [(2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate?
The canonical SMILES for [(2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate is O=C1/C(=C/c2cc(Cl)cc3c2OCOC3)Oc2cc(OC(=O)C3CCCO3)ccc21.
What is the InChIKey of [(2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate?
The InChIKey is PCMTWNKRAWQYSN-UWVJOHFNSA-N. The full InChI is InChI=1S/C22H17ClO7/c23-14-6-12(21-13(7-14)10-26-11-28-21)8-19-20(24)16-4-3-15(9-18(16)30-19)29-22(25)17-2-1-5-27-17/h3-4,6-9,17H,1-2,5,10-11H2/b19-8-.
What are the key properties of [(2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate?
[(2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate has a molecular weight of 428.82 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate is sourced from PubChem (CID 110274959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).