(2Z)-2-[[5-bromo-2-(3-methylbut-2-enoxy)phenyl]methylidene]-1-benzofuran-3-one

C20H17BrO3 — CID 71457118

IUPAC(2Z)-2-[[5-bromo-2-(3-methylbut-2-enoxy)phenyl]methylidene]-1-benzofuran-3-one
SMILESCC(C)=CCOc1ccc(Br)cc1/C=C1\Oc2ccccc2C1=O
InChIInChI=1S/C20H17BrO3/c1-13(2)9-10-23-17-8-7-15(21)11-14(17)12-19-20(22)16-5-3-4-6-18(16)24-19/h3-9,11-12H,10H2,1-2H3/b19-12-
InChIKeyPWZYOVCTCBJYEP-UNOMPAQXSA-N
MW385.26 g/mol
LogP5.41
Rot. Bonds4

About (2Z)-2-[[5-bromo-2-(3-methylbut-2-enoxy)phenyl]methylidene]-1-benzofuran-3-one

(2Z)-2-[[5-bromo-2-(3-methylbut-2-enoxy)phenyl]methylidene]-1-benzofuran-3-one (PubChem CID 71457118) has the molecular formula C20H17BrO3 and a molecular weight of 385.26 g/mol. Its IUPAC name is (2Z)-2-[[5-bromo-2-(3-methylbut-2-enoxy)phenyl]methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-2-[[5-bromo-2-(3-methylbut-2-enoxy)phenyl]methylidene]-1-benzofuran-3-one
PubChem CID71457118
Molecular FormulaC20H17BrO3
Molecular Weight385.26 g/mol
Exact Mass384.04
IUPAC Name(2Z)-2-[[5-bromo-2-(3-methylbut-2-enoxy)phenyl]methylidene]-1-benzofuran-3-one
SMILESCC(C)=CCOc1ccc(Br)cc1/C=C1\Oc2ccccc2C1=O
InChIInChI=1S/C20H17BrO3/c1-13(2)9-10-23-17-8-7-15(21)11-14(17)12-19-20(22)16-5-3-4-6-18(16)24-19/h3-9,11-12H,10H2,1-2H3/b19-12-
InChIKeyPWZYOVCTCBJYEP-UNOMPAQXSA-N
XLogP5.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.26
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-2-[[5-bromo-2-(3-methylbut-2-enoxy)phenyl]methylidene]-1-benzofuran-3-one?
The IUPAC name of (2Z)-2-[[5-bromo-2-(3-methylbut-2-enoxy)phenyl]methylidene]-1-benzofuran-3-one (CID 71457118) is (2Z)-2-[[5-bromo-2-(3-methylbut-2-enoxy)phenyl]methylidene]-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-2-[[5-bromo-2-(3-methylbut-2-enoxy)phenyl]methylidene]-1-benzofuran-3-one?
The canonical SMILES for (2Z)-2-[[5-bromo-2-(3-methylbut-2-enoxy)phenyl]methylidene]-1-benzofuran-3-one is CC(C)=CCOc1ccc(Br)cc1/C=C1\Oc2ccccc2C1=O.
What is the InChIKey of (2Z)-2-[[5-bromo-2-(3-methylbut-2-enoxy)phenyl]methylidene]-1-benzofuran-3-one?
The InChIKey is PWZYOVCTCBJYEP-UNOMPAQXSA-N. The full InChI is InChI=1S/C20H17BrO3/c1-13(2)9-10-23-17-8-7-15(21)11-14(17)12-19-20(22)16-5-3-4-6-18(16)24-19/h3-9,11-12H,10H2,1-2H3/b19-12-.
What are the key properties of (2Z)-2-[[5-bromo-2-(3-methylbut-2-enoxy)phenyl]methylidene]-1-benzofuran-3-one?
(2Z)-2-[[5-bromo-2-(3-methylbut-2-enoxy)phenyl]methylidene]-1-benzofuran-3-one has a molecular weight of 385.26 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[5-bromo-2-(3-methylbut-2-enoxy)phenyl]methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 71457118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).