(2Z)-2-[[5-bromo-2-(3-methylbut-2-enoxy)phenyl]methylidene]-7-methoxy-1-benzofuran-3-one

C21H19BrO4 — CID 71451797

IUPAC(2Z)-2-[[5-bromo-2-(3-methylbut-2-enoxy)phenyl]methylidene]-7-methoxy-1-benzofuran-3-one
SMILESCOc1cccc2c1O/C(=C\c1cc(Br)ccc1OCC=C(C)C)C2=O
InChIInChI=1S/C21H19BrO4/c1-13(2)9-10-25-17-8-7-15(22)11-14(17)12-19-20(23)16-5-4-6-18(24-3)21(16)26-19/h4-9,11-12H,10H2,1-3H3/b19-12-
InChIKeyPGLHKURRXVSVHP-UNOMPAQXSA-N
MW415.28 g/mol
LogP5.42
Rot. Bonds5

About (2Z)-2-[[5-bromo-2-(3-methylbut-2-enoxy)phenyl]methylidene]-7-methoxy-1-benzofuran-3-one

(2Z)-2-[[5-bromo-2-(3-methylbut-2-enoxy)phenyl]methylidene]-7-methoxy-1-benzofuran-3-one (PubChem CID 71451797) has the molecular formula C21H19BrO4 and a molecular weight of 415.28 g/mol. Its IUPAC name is (2Z)-2-[[5-bromo-2-(3-methylbut-2-enoxy)phenyl]methylidene]-7-methoxy-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-2-[[5-bromo-2-(3-methylbut-2-enoxy)phenyl]methylidene]-7-methoxy-1-benzofuran-3-one
PubChem CID71451797
Molecular FormulaC21H19BrO4
Molecular Weight415.28 g/mol
Exact Mass414.05
IUPAC Name(2Z)-2-[[5-bromo-2-(3-methylbut-2-enoxy)phenyl]methylidene]-7-methoxy-1-benzofuran-3-one
SMILESCOc1cccc2c1O/C(=C\c1cc(Br)ccc1OCC=C(C)C)C2=O
InChIInChI=1S/C21H19BrO4/c1-13(2)9-10-25-17-8-7-15(22)11-14(17)12-19-20(23)16-5-4-6-18(24-3)21(16)26-19/h4-9,11-12H,10H2,1-3H3/b19-12-
InChIKeyPGLHKURRXVSVHP-UNOMPAQXSA-N
XLogP5.42
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.28
LogP ≤ 55.42
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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Related Compounds

Ethyl 2-(4-bromo-2-formyl-6-methoxyphenoxy)acetate
CID 1475187
7-Methoxybenzofuran-3(2H)-one
CID 2818112
(E)-1-(5-bromo-2-hydroxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 5736241
(E)-3-(6-bromo-2H-chromen-3-yl)-1-(3,5-dimethoxyphenyl)prop-2-en-1-one
CID 73355020
4-bromo-2-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl furan-2-carboxylate
CID 5734546
(E)-3-(5-Bromo-2-methoxy-phenyl)-1-(3,4,5-trimethoxy-phenyl)-propenone
CID 5998054
1-(1,3-Benzodioxol-5-yl)-2-(2-bromophenoxy)ethanone
CID 7847625
(3E)-6-bromo-3-[(3,4-dimethoxyphenyl)methylidene]chromen-4-one
CID 18149927
6-Bromo-2-(4-hydroxy-3-methoxy-phenyl)-chromen-4-one
CID 28812131
19-Bromo-8,14,23-trioxatetracyclo[13.8.0.02,7.017,22]tricosa-1(15),2,4,6,17(22),18,20-heptaen-16-one
CID 118725395
3',4'-Dimethoxy-aurone
CID 13735499
(2Z)-2-[(3-bromophenyl)methylidene]-1-benzofuran-3-one
CID 16104379

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[5-bromo-2-(3-methylbut-2-enoxy)phenyl]methylidene]-7-methoxy-1-benzofuran-3-one?
The IUPAC name of (2Z)-2-[[5-bromo-2-(3-methylbut-2-enoxy)phenyl]methylidene]-7-methoxy-1-benzofuran-3-one (CID 71451797) is (2Z)-2-[[5-bromo-2-(3-methylbut-2-enoxy)phenyl]methylidene]-7-methoxy-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-2-[[5-bromo-2-(3-methylbut-2-enoxy)phenyl]methylidene]-7-methoxy-1-benzofuran-3-one?
The canonical SMILES for (2Z)-2-[[5-bromo-2-(3-methylbut-2-enoxy)phenyl]methylidene]-7-methoxy-1-benzofuran-3-one is COc1cccc2c1O/C(=C\c1cc(Br)ccc1OCC=C(C)C)C2=O.
What is the InChIKey of (2Z)-2-[[5-bromo-2-(3-methylbut-2-enoxy)phenyl]methylidene]-7-methoxy-1-benzofuran-3-one?
The InChIKey is PGLHKURRXVSVHP-UNOMPAQXSA-N. The full InChI is InChI=1S/C21H19BrO4/c1-13(2)9-10-25-17-8-7-15(22)11-14(17)12-19-20(23)16-5-4-6-18(24-3)21(16)26-19/h4-9,11-12H,10H2,1-3H3/b19-12-.
What are the key properties of (2Z)-2-[[5-bromo-2-(3-methylbut-2-enoxy)phenyl]methylidene]-7-methoxy-1-benzofuran-3-one?
(2Z)-2-[[5-bromo-2-(3-methylbut-2-enoxy)phenyl]methylidene]-7-methoxy-1-benzofuran-3-one has a molecular weight of 415.28 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[5-bromo-2-(3-methylbut-2-enoxy)phenyl]methylidene]-7-methoxy-1-benzofuran-3-one is sourced from PubChem (CID 71451797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).