6-[(4-bromophenyl)methoxy]-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one

C23H17BrO4 — CID 3810008

IUPAC6-[(4-bromophenyl)methoxy]-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one
SMILESCOc1cccc(C=C2Oc3cc(OCc4ccc(Br)cc4)ccc3C2=O)c1
InChIInChI=1S/C23H17BrO4/c1-26-18-4-2-3-16(11-18)12-22-23(25)20-10-9-19(13-21(20)28-22)27-14-15-5-7-17(24)8-6-15/h2-13H,14H2,1H3
InChIKeyIHRNXPJWAIMQEC-UHFFFAOYSA-N
MW437.29 g/mol
LogP5.65
Rot. Bonds5

About 6-[(4-bromophenyl)methoxy]-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one

6-[(4-bromophenyl)methoxy]-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one (PubChem CID 3810008) has the molecular formula C23H17BrO4 and a molecular weight of 437.29 g/mol. Its IUPAC name is 6-[(4-bromophenyl)methoxy]-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name6-[(4-bromophenyl)methoxy]-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one
PubChem CID3810008
Molecular FormulaC23H17BrO4
Molecular Weight437.29 g/mol
Exact Mass436.03
IUPAC Name6-[(4-bromophenyl)methoxy]-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one
SMILESCOc1cccc(C=C2Oc3cc(OCc4ccc(Br)cc4)ccc3C2=O)c1
InChIInChI=1S/C23H17BrO4/c1-26-18-4-2-3-16(11-18)12-22-23(25)20-10-9-19(13-21(20)28-22)27-14-15-5-7-17(24)8-6-15/h2-13H,14H2,1H3
InChIKeyIHRNXPJWAIMQEC-UHFFFAOYSA-N
XLogP5.65
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.29
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-bromophenyl)methylidene]-6-[(4-methoxyphenyl)methoxy]-1-benzofuran-3-one
CID 4861283
(2Z)-6-[(4-bromophenyl)methoxy]-2-[(3-methylphenyl)methylidene]-1-benzofuran-3-one
CID 6532616
6-[(4-bromophenyl)methoxy]-2-[(4-bromophenyl)methylidene]-1-benzofuran-3-one
CID 4522752
(2Z)-2-[(3-fluorophenyl)methylidene]-6-[(4-methoxyphenyl)methoxy]-1-benzofuran-3-one
CID 6220541
2-[(3-chlorophenyl)methylidene]-6-[(3-methoxyphenyl)methoxy]-1-benzofuran-3-one
CID 4861252
[3-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 4-bromobenzoate
CID 18835936
2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(3-methoxyphenyl)methoxy]-1-benzofuran-3-one
CID 4861249
6-[(2,5-dimethylphenyl)methoxy]-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 5265656
(2Z)-2-[(4-ethylphenyl)methylidene]-6-[(4-methoxyphenyl)methoxy]-1-benzofuran-3-one
CID 6532638
[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] methanesulfonate
CID 4601532
(2Z)-6-[(4-chlorophenyl)methoxy]-2-[(3-fluorophenyl)methylidene]-1-benzofuran-3-one
CID 2019420
(2Z)-2-benzylidene-6-methoxy-1-benzofuran-3-one
CID 642380

Frequently Asked Questions

What is the IUPAC name of 6-[(4-bromophenyl)methoxy]-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one?
The IUPAC name of 6-[(4-bromophenyl)methoxy]-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one (CID 3810008) is 6-[(4-bromophenyl)methoxy]-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one.
What is the SMILES notation for 6-[(4-bromophenyl)methoxy]-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one?
The canonical SMILES for 6-[(4-bromophenyl)methoxy]-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one is COc1cccc(C=C2Oc3cc(OCc4ccc(Br)cc4)ccc3C2=O)c1.
What is the InChIKey of 6-[(4-bromophenyl)methoxy]-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one?
The InChIKey is IHRNXPJWAIMQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrO4/c1-26-18-4-2-3-16(11-18)12-22-23(25)20-10-9-19(13-21(20)28-22)27-14-15-5-7-17(24)8-6-15/h2-13H,14H2,1H3.
What are the key properties of 6-[(4-bromophenyl)methoxy]-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one?
6-[(4-bromophenyl)methoxy]-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one has a molecular weight of 437.29 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-bromophenyl)methoxy]-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 3810008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).