(2Z)-5,7-dibromo-2-[(3-ethynyl-4-hydroxyphenyl)methylidene]-6-methoxy-1-benzofuran-3-one

C18H10Br2O4 — CID 171642107

IUPAC(2Z)-5,7-dibromo-2-[(3-ethynyl-4-hydroxyphenyl)methylidene]-6-methoxy-1-benzofuran-3-one
SMILESC#Cc1cc(/C=C2\Oc3c(cc(Br)c(OC)c3Br)C2=O)ccc1O
InChIInChI=1S/C18H10Br2O4/c1-3-10-6-9(4-5-13(10)21)7-14-16(22)11-8-12(19)18(23-2)15(20)17(11)24-14/h1,4-8,21H,2H3/b14-7-
InChIKeyZCEUPKJOSPNWQI-AUWJEWJLSA-N
MW450.08 g/mol
LogP4.52
Rot. Bonds2

About (2Z)-5,7-dibromo-2-[(3-ethynyl-4-hydroxyphenyl)methylidene]-6-methoxy-1-benzofuran-3-one

(2Z)-5,7-dibromo-2-[(3-ethynyl-4-hydroxyphenyl)methylidene]-6-methoxy-1-benzofuran-3-one (PubChem CID 171642107) has the molecular formula C18H10Br2O4 and a molecular weight of 450.08 g/mol. Its IUPAC name is (2Z)-5,7-dibromo-2-[(3-ethynyl-4-hydroxyphenyl)methylidene]-6-methoxy-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-5,7-dibromo-2-[(3-ethynyl-4-hydroxyphenyl)methylidene]-6-methoxy-1-benzofuran-3-one
PubChem CID171642107
Molecular FormulaC18H10Br2O4
Molecular Weight450.08 g/mol
Exact Mass447.89
IUPAC Name(2Z)-5,7-dibromo-2-[(3-ethynyl-4-hydroxyphenyl)methylidene]-6-methoxy-1-benzofuran-3-one
SMILESC#Cc1cc(/C=C2\Oc3c(cc(Br)c(OC)c3Br)C2=O)ccc1O
InChIInChI=1S/C18H10Br2O4/c1-3-10-6-9(4-5-13(10)21)7-14-16(22)11-8-12(19)18(23-2)15(20)17(11)24-14/h1,4-8,21H,2H3/b14-7-
InChIKeyZCEUPKJOSPNWQI-AUWJEWJLSA-N
XLogP4.52
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.08
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-5,7-dibromo-2-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-1-benzofuran-3-one
CID 171642184
7-bromo-2-[(4-hydroxyphenyl)methylidene]-4,6-dimethoxy-1-benzofuran-3-one
CID 141359336
7-chloro-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 171130256
(2E)-5,6,7-trimethoxy-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 10308825
4-[(Z)-(7-bromo-6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]benzoic acid
CID 171642094
(2Z)-7-bromo-2-[(2-chloro-4-hydroxyphenyl)methylidene]-6-methoxy-1-benzofuran-3-one
CID 171642181
methyl (2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-5-carboxylate
CID 6535313
(2Z)-7-(diethylaminomethyl)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 7243211
7-(diethylaminomethyl)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 7197789
2-[cyanomethyl-[[(2Z)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-7-yl]methyl]amino]acetonitrile
CID 2036081
(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-9-(3-hydroxy-4-methoxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 127252728
6-hydroxy-7-[[(2R)-2-methylpiperidin-1-yl]methyl]-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 163167497

Frequently Asked Questions

What is the IUPAC name of (2Z)-5,7-dibromo-2-[(3-ethynyl-4-hydroxyphenyl)methylidene]-6-methoxy-1-benzofuran-3-one?
The IUPAC name of (2Z)-5,7-dibromo-2-[(3-ethynyl-4-hydroxyphenyl)methylidene]-6-methoxy-1-benzofuran-3-one (CID 171642107) is (2Z)-5,7-dibromo-2-[(3-ethynyl-4-hydroxyphenyl)methylidene]-6-methoxy-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-5,7-dibromo-2-[(3-ethynyl-4-hydroxyphenyl)methylidene]-6-methoxy-1-benzofuran-3-one?
The canonical SMILES for (2Z)-5,7-dibromo-2-[(3-ethynyl-4-hydroxyphenyl)methylidene]-6-methoxy-1-benzofuran-3-one is C#Cc1cc(/C=C2\Oc3c(cc(Br)c(OC)c3Br)C2=O)ccc1O.
What is the InChIKey of (2Z)-5,7-dibromo-2-[(3-ethynyl-4-hydroxyphenyl)methylidene]-6-methoxy-1-benzofuran-3-one?
The InChIKey is ZCEUPKJOSPNWQI-AUWJEWJLSA-N. The full InChI is InChI=1S/C18H10Br2O4/c1-3-10-6-9(4-5-13(10)21)7-14-16(22)11-8-12(19)18(23-2)15(20)17(11)24-14/h1,4-8,21H,2H3/b14-7-.
What are the key properties of (2Z)-5,7-dibromo-2-[(3-ethynyl-4-hydroxyphenyl)methylidene]-6-methoxy-1-benzofuran-3-one?
(2Z)-5,7-dibromo-2-[(3-ethynyl-4-hydroxyphenyl)methylidene]-6-methoxy-1-benzofuran-3-one has a molecular weight of 450.08 g/mol, XLogP of 4.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-5,7-dibromo-2-[(3-ethynyl-4-hydroxyphenyl)methylidene]-6-methoxy-1-benzofuran-3-one is sourced from PubChem (CID 171642107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).