[(2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate

C23H19ClO7 — CID 110274849

IUPAC[(2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate
SMILESCc1c(OC(=O)C2CCCO2)ccc2c1O/C(=C\c1cc(Cl)cc3c1OCOC3)C2=O
InChIInChI=1S/C23H19ClO7/c1-12-17(31-23(26)18-3-2-6-28-18)5-4-16-20(25)19(30-21(12)16)9-13-7-15(24)8-14-10-27-11-29-22(13)14/h4-5,7-9,18H,2-3,6,10-11H2,1H3/b19-9-
InChIKeyMETYNUKLBMIZAV-OCKHKDLRSA-N
MW442.85 g/mol
LogP4.22
Rot. Bonds3

About [(2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate

[(2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate (PubChem CID 110274849) has the molecular formula C23H19ClO7 and a molecular weight of 442.85 g/mol. Its IUPAC name is [(2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate.

Molecular Properties

Compound Name[(2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate
PubChem CID110274849
Molecular FormulaC23H19ClO7
Molecular Weight442.85 g/mol
Exact Mass442.08
IUPAC Name[(2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate
SMILESCc1c(OC(=O)C2CCCO2)ccc2c1O/C(=C\c1cc(Cl)cc3c1OCOC3)C2=O
InChIInChI=1S/C23H19ClO7/c1-12-17(31-23(26)18-3-2-6-28-18)5-4-16-20(25)19(30-21(12)16)9-13-7-15(24)8-14-10-27-11-29-22(13)14/h4-5,7-9,18H,2-3,6,10-11H2,1H3/b19-9-
InChIKeyMETYNUKLBMIZAV-OCKHKDLRSA-N
XLogP4.22
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.85
LogP ≤ 54.22
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]-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate
CID 110274959
[(2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-bromobenzoate
CID 95397707
[(2Z)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate
CID 110274803
(2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-7-methyl-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzofuran-3-one
CID 95398643
[(2Z)-2-[(4-ethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate
CID 110274821
[(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate
CID 110274853
(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
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-[(2,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate
CID 110274916
(2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-8-[(3,4-dichlorophenyl)methyl]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 95399831
[(2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate
CID 110274925
(2Z)-6-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]-2-[(4-bromophenyl)methylidene]-7-methyl-1-benzofuran-3-one
CID 95398829

Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate?
The IUPAC name of [(2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate (CID 110274849) is [(2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-7-methyl-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]-7-methyl-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate?
The canonical SMILES for [(2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate is Cc1c(OC(=O)C2CCCO2)ccc2c1O/C(=C\c1cc(Cl)cc3c1OCOC3)C2=O.
What is the InChIKey of [(2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate?
The InChIKey is METYNUKLBMIZAV-OCKHKDLRSA-N. The full InChI is InChI=1S/C23H19ClO7/c1-12-17(31-23(26)18-3-2-6-28-18)5-4-16-20(25)19(30-21(12)16)9-13-7-15(24)8-14-10-27-11-29-22(13)14/h4-5,7-9,18H,2-3,6,10-11H2,1H3/b19-9-.
What are the key properties of [(2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate?
[(2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate has a molecular weight of 442.85 g/mol, XLogP of 4.22, 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]-7-methyl-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate is sourced from PubChem (CID 110274849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).