(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-7-methyl-1-benzofuran-3-one

C24H17BrCl2O4 — CID 95398598

IUPAC(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-7-methyl-1-benzofuran-3-one
SMILESCOc1ccc(Br)cc1/C=C1\Oc2c(ccc(OCc3c(Cl)cccc3Cl)c2C)C1=O
InChIInChI=1S/C24H17BrCl2O4/c1-13-20(30-12-17-18(26)4-3-5-19(17)27)9-7-16-23(28)22(31-24(13)16)11-14-10-15(25)6-8-21(14)29-2/h3-11H,12H2,1-2H3/b22-11-
InChIKeyBUBJOJROKVMDGX-JJFYIABZSA-N
MW520.21 g/mol
LogP7.27
Rot. Bonds5

About (2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-7-methyl-1-benzofuran-3-one

(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-7-methyl-1-benzofuran-3-one (PubChem CID 95398598) has the molecular formula C24H17BrCl2O4 and a molecular weight of 520.21 g/mol. Its IUPAC name is (2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-7-methyl-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-7-methyl-1-benzofuran-3-one
PubChem CID95398598
Molecular FormulaC24H17BrCl2O4
Molecular Weight520.21 g/mol
Exact Mass517.97
IUPAC Name(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-7-methyl-1-benzofuran-3-one
SMILESCOc1ccc(Br)cc1/C=C1\Oc2c(ccc(OCc3c(Cl)cccc3Cl)c2C)C1=O
InChIInChI=1S/C24H17BrCl2O4/c1-13-20(30-12-17-18(26)4-3-5-19(17)27)9-7-16-23(28)22(31-24(13)16)11-14-10-15(25)6-8-21(14)29-2/h3-11H,12H2,1-2H3/b22-11-
InChIKeyBUBJOJROKVMDGX-JJFYIABZSA-N
XLogP7.27
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.21
LogP ≤ 57.27
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)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one
CID 6535206
(2Z)-6-[(2,6-dichlorophenyl)methoxy]-2-[(2,5-dimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 2025832
[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 3,4,5-trimethoxybenzoate
CID 95397764
methyl 2-[[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 110275118
(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
2-[(5-bromo-2-methoxyphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one
CID 3689060
(2Z)-7-bromo-2-[(2-chloro-4-hydroxyphenyl)methylidene]-6-methoxy-1-benzofuran-3-one
CID 171642181
(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(2,5-dimethylphenyl)methoxy]-1-benzofuran-3-one
CID 2027367
(2Z)-6-[(2-chlorophenyl)methoxy]-2-[(1-ethylindol-3-yl)methylidene]-7-methyl-1-benzofuran-3-one
CID 35494048
(2Z)-6-[(2,4-dichlorophenyl)methoxy]-7-methyl-2-[(1-methylindol-3-yl)methylidene]-1-benzofuran-3-one
CID 35494107
2-[[2-[(5-bromo-2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetohydrazide
CID 4901216

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-7-methyl-1-benzofuran-3-one?
The IUPAC name of (2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-7-methyl-1-benzofuran-3-one (CID 95398598) is (2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-7-methyl-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-7-methyl-1-benzofuran-3-one?
The canonical SMILES for (2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-7-methyl-1-benzofuran-3-one is COc1ccc(Br)cc1/C=C1\Oc2c(ccc(OCc3c(Cl)cccc3Cl)c2C)C1=O.
What is the InChIKey of (2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-7-methyl-1-benzofuran-3-one?
The InChIKey is BUBJOJROKVMDGX-JJFYIABZSA-N. The full InChI is InChI=1S/C24H17BrCl2O4/c1-13-20(30-12-17-18(26)4-3-5-19(17)27)9-7-16-23(28)22(31-24(13)16)11-14-10-15(25)6-8-21(14)29-2/h3-11H,12H2,1-2H3/b22-11-.
What are the key properties of (2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-7-methyl-1-benzofuran-3-one?
(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-7-methyl-1-benzofuran-3-one has a molecular weight of 520.21 g/mol, XLogP of 7.27, 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]-7-methyl-1-benzofuran-3-one is sourced from PubChem (CID 95398598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).