(2Z)-2-[(2-bromophenyl)methylidene]-6-[2-(4-bromophenyl)-2-oxoethoxy]-7-methyl-1-benzofuran-3-one

C24H16Br2O4 — CID 95398687

IUPAC(2Z)-2-[(2-bromophenyl)methylidene]-6-[2-(4-bromophenyl)-2-oxoethoxy]-7-methyl-1-benzofuran-3-one
SMILESCc1c(OCC(=O)c2ccc(Br)cc2)ccc2c1O/C(=C\c1ccccc1Br)C2=O
InChIInChI=1S/C24H16Br2O4/c1-14-21(29-13-20(27)15-6-8-17(25)9-7-15)11-10-18-23(28)22(30-24(14)18)12-16-4-2-3-5-19(16)26/h2-12H,13H2,1H3/b22-12-
InChIKeySIXSKFJEELMDHO-UUYOSTAYSA-N
MW528.20 g/mol
LogP6.40
Rot. Bonds5

About (2Z)-2-[(2-bromophenyl)methylidene]-6-[2-(4-bromophenyl)-2-oxoethoxy]-7-methyl-1-benzofuran-3-one

(2Z)-2-[(2-bromophenyl)methylidene]-6-[2-(4-bromophenyl)-2-oxoethoxy]-7-methyl-1-benzofuran-3-one (PubChem CID 95398687) has the molecular formula C24H16Br2O4 and a molecular weight of 528.20 g/mol. Its IUPAC name is (2Z)-2-[(2-bromophenyl)methylidene]-6-[2-(4-bromophenyl)-2-oxoethoxy]-7-methyl-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-2-[(2-bromophenyl)methylidene]-6-[2-(4-bromophenyl)-2-oxoethoxy]-7-methyl-1-benzofuran-3-one
PubChem CID95398687
Molecular FormulaC24H16Br2O4
Molecular Weight528.20 g/mol
Exact Mass525.94
IUPAC Name(2Z)-2-[(2-bromophenyl)methylidene]-6-[2-(4-bromophenyl)-2-oxoethoxy]-7-methyl-1-benzofuran-3-one
SMILESCc1c(OCC(=O)c2ccc(Br)cc2)ccc2c1O/C(=C\c1ccccc1Br)C2=O
InChIInChI=1S/C24H16Br2O4/c1-14-21(29-13-20(27)15-6-8-17(25)9-7-15)11-10-18-23(28)22(30-24(14)18)12-16-4-2-3-5-19(16)26/h2-12H,13H2,1H3/b22-12-
InChIKeySIXSKFJEELMDHO-UUYOSTAYSA-N
XLogP6.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.20
LogP ≤ 56.40
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-(4-bromophenyl)-2-oxoethoxy]-2-[(2-methylphenyl)methylidene]-1-benzofuran-3-one
CID 2014384
2-[(2-bromophenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one
CID 3906270
(2Z)-2-[(2-bromophenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one
CID 2006119
(2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(2-fluorophenyl)methylidene]-1-benzofuran-3-one
CID 19261157
(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one
CID 2022863
(2Z)-6-[(4-bromophenyl)methoxy]-2-[(1-ethylindol-3-yl)methylidene]-7-methyl-1-benzofuran-3-one
CID 35494133
[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 3,4,5-trimethoxybenzoate
CID 95397764
2-benzylidene-6-[2-(4-bromophenyl)-2-oxoethoxy]-1-benzofuran-3-one
CID 5266346
[(2Z)-2-[(2-ethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)acetate
CID 95397824
(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-7-methyl-1-benzofuran-3-one
CID 95398598
1-(4-bromophenyl)-2-(2-prop-1-enylphenoxy)ethanone
CID 76999454
[(2Z)-2-[(4-bromophenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate
CID 95398379

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2-bromophenyl)methylidene]-6-[2-(4-bromophenyl)-2-oxoethoxy]-7-methyl-1-benzofuran-3-one?
The IUPAC name of (2Z)-2-[(2-bromophenyl)methylidene]-6-[2-(4-bromophenyl)-2-oxoethoxy]-7-methyl-1-benzofuran-3-one (CID 95398687) is (2Z)-2-[(2-bromophenyl)methylidene]-6-[2-(4-bromophenyl)-2-oxoethoxy]-7-methyl-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-2-[(2-bromophenyl)methylidene]-6-[2-(4-bromophenyl)-2-oxoethoxy]-7-methyl-1-benzofuran-3-one?
The canonical SMILES for (2Z)-2-[(2-bromophenyl)methylidene]-6-[2-(4-bromophenyl)-2-oxoethoxy]-7-methyl-1-benzofuran-3-one is Cc1c(OCC(=O)c2ccc(Br)cc2)ccc2c1O/C(=C\c1ccccc1Br)C2=O.
What is the InChIKey of (2Z)-2-[(2-bromophenyl)methylidene]-6-[2-(4-bromophenyl)-2-oxoethoxy]-7-methyl-1-benzofuran-3-one?
The InChIKey is SIXSKFJEELMDHO-UUYOSTAYSA-N. The full InChI is InChI=1S/C24H16Br2O4/c1-14-21(29-13-20(27)15-6-8-17(25)9-7-15)11-10-18-23(28)22(30-24(14)18)12-16-4-2-3-5-19(16)26/h2-12H,13H2,1H3/b22-12-.
What are the key properties of (2Z)-2-[(2-bromophenyl)methylidene]-6-[2-(4-bromophenyl)-2-oxoethoxy]-7-methyl-1-benzofuran-3-one?
(2Z)-2-[(2-bromophenyl)methylidene]-6-[2-(4-bromophenyl)-2-oxoethoxy]-7-methyl-1-benzofuran-3-one has a molecular weight of 528.20 g/mol, XLogP of 6.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2-bromophenyl)methylidene]-6-[2-(4-bromophenyl)-2-oxoethoxy]-7-methyl-1-benzofuran-3-one is sourced from PubChem (CID 95398687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).