(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one

C23H15BrCl2O4 — CID 6535206

IUPAC(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one
SMILESCOc1ccc(Br)cc1/C=C1\Oc2cc(OCc3c(Cl)cccc3Cl)ccc2C1=O
InChIInChI=1S/C23H15BrCl2O4/c1-28-20-8-5-14(24)9-13(20)10-22-23(27)16-7-6-15(11-21(16)30-22)29-12-17-18(25)3-2-4-19(17)26/h2-11H,12H2,1H3/b22-10-
InChIKeyQAYAAKKGAKKLPF-YVNNLAQVSA-N
MW506.18 g/mol
LogP6.96
Rot. Bonds5

About (2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one

(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one (PubChem CID 6535206) has the molecular formula C23H15BrCl2O4 and a molecular weight of 506.18 g/mol. Its IUPAC name is (2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one
PubChem CID6535206
Molecular FormulaC23H15BrCl2O4
Molecular Weight506.18 g/mol
Exact Mass503.95
IUPAC Name(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one
SMILESCOc1ccc(Br)cc1/C=C1\Oc2cc(OCc3c(Cl)cccc3Cl)ccc2C1=O
InChIInChI=1S/C23H15BrCl2O4/c1-28-20-8-5-14(24)9-13(20)10-22-23(27)16-7-6-15(11-21(16)30-22)29-12-17-18(25)3-2-4-19(17)26/h2-11H,12H2,1H3/b22-10-
InChIKeyQAYAAKKGAKKLPF-YVNNLAQVSA-N
XLogP6.96
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.18
LogP ≤ 56.96
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

(2Z)-6-[(2,6-dichlorophenyl)methoxy]-2-[(2,5-dimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 2025832
(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(3,4-dichlorophenyl)methoxy]-1-benzofuran-3-one
CID 6519974
2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(3-methoxyphenyl)methoxy]-1-benzofuran-3-one
CID 4861249
(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-7-methyl-1-benzofuran-3-one
CID 95398598
(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(2,5-dimethylphenyl)methoxy]-1-benzofuran-3-one
CID 2027367
(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one
CID 2022863
6-[(3-chlorophenyl)methoxy]-2-[(2,5-dimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 3691846
2-[[2-[(5-bromo-2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetohydrazide
CID 4901216
2-[(5-bromo-2-methoxyphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one
CID 3689060
(2Z)-2-benzylidene-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one
CID 19261053
2-benzylidene-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one
CID 5265805
(2Z)-6-[(2-chloro-6-fluorophenyl)methoxy]-2-[(2-chlorophenyl)methylidene]-1-benzofuran-3-one
CID 19261098

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one?
The IUPAC name of (2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one (CID 6535206) is (2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one?
The canonical SMILES for (2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one is COc1ccc(Br)cc1/C=C1\Oc2cc(OCc3c(Cl)cccc3Cl)ccc2C1=O.
What is the InChIKey of (2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one?
The InChIKey is QAYAAKKGAKKLPF-YVNNLAQVSA-N. The full InChI is InChI=1S/C23H15BrCl2O4/c1-28-20-8-5-14(24)9-13(20)10-22-23(27)16-7-6-15(11-21(16)30-22)29-12-17-18(25)3-2-4-19(17)26/h2-11H,12H2,1H3/b22-10-.
What are the key properties of (2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one?
(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one has a molecular weight of 506.18 g/mol, XLogP of 6.96, 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-methoxyphenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one is sourced from PubChem (CID 6535206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).