(2Z)-2-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-6-[(2-chloro-6-fluorophenyl)methoxy]-4-methyl-1-benzofuran-3-one

C25H17BrClFO5 — CID 95398631

IUPAC(2Z)-2-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-6-[(2-chloro-6-fluorophenyl)methoxy]-4-methyl-1-benzofuran-3-one
SMILESCc1cc(OCc2c(F)cccc2Cl)cc2c1C(=O)/C(=C/c1cc(Br)cc3c1OCOC3)O2
InChIInChI=1S/C25H17BrClFO5/c1-13-5-17(31-11-18-19(27)3-2-4-20(18)28)9-21-23(13)24(29)22(33-21)8-14-6-16(26)7-15-10-30-12-32-25(14)15/h2-9H,10-12H2,1H3/b22-8-
InChIKeyOUOKRJGKUDLZKB-UYOCIXKTSA-N
MW531.76 g/mol
LogP6.61
Rot. Bonds4

About (2Z)-2-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-6-[(2-chloro-6-fluorophenyl)methoxy]-4-methyl-1-benzofuran-3-one

(2Z)-2-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-6-[(2-chloro-6-fluorophenyl)methoxy]-4-methyl-1-benzofuran-3-one (PubChem CID 95398631) has the molecular formula C25H17BrClFO5 and a molecular weight of 531.76 g/mol. Its IUPAC name is (2Z)-2-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-6-[(2-chloro-6-fluorophenyl)methoxy]-4-methyl-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-2-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-6-[(2-chloro-6-fluorophenyl)methoxy]-4-methyl-1-benzofuran-3-one
PubChem CID95398631
Molecular FormulaC25H17BrClFO5
Molecular Weight531.76 g/mol
Exact Mass529.99
IUPAC Name(2Z)-2-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-6-[(2-chloro-6-fluorophenyl)methoxy]-4-methyl-1-benzofuran-3-one
SMILESCc1cc(OCc2c(F)cccc2Cl)cc2c1C(=O)/C(=C/c1cc(Br)cc3c1OCOC3)O2
InChIInChI=1S/C25H17BrClFO5/c1-13-5-17(31-11-18-19(27)3-2-4-20(18)28)9-21-23(13)24(29)22(33-21)8-14-6-16(26)7-15-10-30-12-32-25(14)15/h2-9H,10-12H2,1H3/b22-8-
InChIKeyOUOKRJGKUDLZKB-UYOCIXKTSA-N
XLogP6.61
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.76
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-methyl-1-benzofuran-3-one
CID 95398732
(2Z)-6-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]-4-methyl-2-[(3-nitrophenyl)methylidene]-1-benzofuran-3-one
CID 95398848
(2Z)-6-[(2-chloro-6-fluorophenyl)methoxy]-2-[(2-chlorophenyl)methylidene]-1-benzofuran-3-one
CID 19261098
(2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-7-methyl-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzofuran-3-one
CID 95398643
(2E)-7-[[bis(2-methoxyethyl)amino]methyl]-2-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-6-hydroxy-4-methyl-1-benzofuran-3-one
CID 95399173
(2Z)-6-[(2-chlorophenyl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-1-benzofuran-3-one
CID 95022147
[(2Z)-2-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate
CID 95397691
(2Z)-2-[(2,3-dichlorophenyl)methylidene]-6-[(2-fluorophenyl)methoxy]-1-benzofuran-3-one
CID 6220422
(7Z)-7-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-3-[2-(4-chlorophenyl)ethyl]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one
CID 95399628
[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate
CID 95398395
(7Z)-7-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-9-methyl-3-(pyridin-2-ylmethyl)-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one
CID 95399640
(2E)-6-[(2-chloro-6-fluorophenyl)methoxy]-2-[(3-fluorophenyl)methylidene]-1-benzofuran-3-one
CID 2022185

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-6-[(2-chloro-6-fluorophenyl)methoxy]-4-methyl-1-benzofuran-3-one?
The IUPAC name of (2Z)-2-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-6-[(2-chloro-6-fluorophenyl)methoxy]-4-methyl-1-benzofuran-3-one (CID 95398631) is (2Z)-2-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-6-[(2-chloro-6-fluorophenyl)methoxy]-4-methyl-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-2-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-6-[(2-chloro-6-fluorophenyl)methoxy]-4-methyl-1-benzofuran-3-one?
The canonical SMILES for (2Z)-2-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-6-[(2-chloro-6-fluorophenyl)methoxy]-4-methyl-1-benzofuran-3-one is Cc1cc(OCc2c(F)cccc2Cl)cc2c1C(=O)/C(=C/c1cc(Br)cc3c1OCOC3)O2.
What is the InChIKey of (2Z)-2-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-6-[(2-chloro-6-fluorophenyl)methoxy]-4-methyl-1-benzofuran-3-one?
The InChIKey is OUOKRJGKUDLZKB-UYOCIXKTSA-N. The full InChI is InChI=1S/C25H17BrClFO5/c1-13-5-17(31-11-18-19(27)3-2-4-20(18)28)9-21-23(13)24(29)22(33-21)8-14-6-16(26)7-15-10-30-12-32-25(14)15/h2-9H,10-12H2,1H3/b22-8-.
What are the key properties of (2Z)-2-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-6-[(2-chloro-6-fluorophenyl)methoxy]-4-methyl-1-benzofuran-3-one?
(2Z)-2-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-6-[(2-chloro-6-fluorophenyl)methoxy]-4-methyl-1-benzofuran-3-one has a molecular weight of 531.76 g/mol, XLogP of 6.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-6-[(2-chloro-6-fluorophenyl)methoxy]-4-methyl-1-benzofuran-3-one is sourced from PubChem (CID 95398631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).