(2Z)-7-methoxy-2-[[2-(3-methylbut-2-enoxy)phenyl]methylidene]-1-benzofuran-3-one

C21H20O4 — CID 71462512

IUPAC(2Z)-7-methoxy-2-[[2-(3-methylbut-2-enoxy)phenyl]methylidene]-1-benzofuran-3-one
SMILESCOc1cccc2c1O/C(=C\c1ccccc1OCC=C(C)C)C2=O
InChIInChI=1S/C21H20O4/c1-14(2)11-12-24-17-9-5-4-7-15(17)13-19-20(22)16-8-6-10-18(23-3)21(16)25-19/h4-11,13H,12H2,1-3H3/b19-13-
InChIKeyQBCLIXBPVMNBAD-UYRXBGFRSA-N
MW336.39 g/mol
LogP4.66
Rot. Bonds5

About (2Z)-7-methoxy-2-[[2-(3-methylbut-2-enoxy)phenyl]methylidene]-1-benzofuran-3-one

(2Z)-7-methoxy-2-[[2-(3-methylbut-2-enoxy)phenyl]methylidene]-1-benzofuran-3-one (PubChem CID 71462512) has the molecular formula C21H20O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is (2Z)-7-methoxy-2-[[2-(3-methylbut-2-enoxy)phenyl]methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-7-methoxy-2-[[2-(3-methylbut-2-enoxy)phenyl]methylidene]-1-benzofuran-3-one
PubChem CID71462512
Molecular FormulaC21H20O4
Molecular Weight336.39 g/mol
Exact Mass336.14
IUPAC Name(2Z)-7-methoxy-2-[[2-(3-methylbut-2-enoxy)phenyl]methylidene]-1-benzofuran-3-one
SMILESCOc1cccc2c1O/C(=C\c1ccccc1OCC=C(C)C)C2=O
InChIInChI=1S/C21H20O4/c1-14(2)11-12-24-17-9-5-4-7-15(17)13-19-20(22)16-8-6-10-18(23-3)21(16)25-19/h4-11,13H,12H2,1-3H3/b19-13-
InChIKeyQBCLIXBPVMNBAD-UYRXBGFRSA-N
XLogP4.66
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-7-methoxy-2-[[2-(3-methylbut-2-enoxy)phenyl]methylidene]-1-benzofuran-3-one?
The IUPAC name of (2Z)-7-methoxy-2-[[2-(3-methylbut-2-enoxy)phenyl]methylidene]-1-benzofuran-3-one (CID 71462512) is (2Z)-7-methoxy-2-[[2-(3-methylbut-2-enoxy)phenyl]methylidene]-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-7-methoxy-2-[[2-(3-methylbut-2-enoxy)phenyl]methylidene]-1-benzofuran-3-one?
The canonical SMILES for (2Z)-7-methoxy-2-[[2-(3-methylbut-2-enoxy)phenyl]methylidene]-1-benzofuran-3-one is COc1cccc2c1O/C(=C\c1ccccc1OCC=C(C)C)C2=O.
What is the InChIKey of (2Z)-7-methoxy-2-[[2-(3-methylbut-2-enoxy)phenyl]methylidene]-1-benzofuran-3-one?
The InChIKey is QBCLIXBPVMNBAD-UYRXBGFRSA-N. The full InChI is InChI=1S/C21H20O4/c1-14(2)11-12-24-17-9-5-4-7-15(17)13-19-20(22)16-8-6-10-18(23-3)21(16)25-19/h4-11,13H,12H2,1-3H3/b19-13-.
What are the key properties of (2Z)-7-methoxy-2-[[2-(3-methylbut-2-enoxy)phenyl]methylidene]-1-benzofuran-3-one?
(2Z)-7-methoxy-2-[[2-(3-methylbut-2-enoxy)phenyl]methylidene]-1-benzofuran-3-one has a molecular weight of 336.39 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-7-methoxy-2-[[2-(3-methylbut-2-enoxy)phenyl]methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 71462512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).