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

C25H18BrNO7 — CID 95398848

IUPAC(2Z)-6-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]-4-methyl-2-[(3-nitrophenyl)methylidene]-1-benzofuran-3-one
SMILESCc1cc(OCc2cc(Br)cc3c2OCOC3)cc2c1C(=O)/C(=C/c1cccc([N+](=O)[O-])c1)O2
InChIInChI=1S/C25H18BrNO7/c1-14-5-20(32-12-17-9-18(26)8-16-11-31-13-33-25(16)17)10-21-23(14)24(28)22(34-21)7-15-3-2-4-19(6-15)27(29)30/h2-10H,11-13H2,1H3/b22-7-
InChIKeyBOBCQIRURPMCOG-HOEBFWFUSA-N
MW524.32 g/mol
LogP5.73
Rot. Bonds5

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

(2Z)-6-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]-4-methyl-2-[(3-nitrophenyl)methylidene]-1-benzofuran-3-one (PubChem CID 95398848) has the molecular formula C25H18BrNO7 and a molecular weight of 524.32 g/mol. Its IUPAC name is (2Z)-6-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]-4-methyl-2-[(3-nitrophenyl)methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-6-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]-4-methyl-2-[(3-nitrophenyl)methylidene]-1-benzofuran-3-one
PubChem CID95398848
Molecular FormulaC25H18BrNO7
Molecular Weight524.32 g/mol
Exact Mass523.03
IUPAC Name(2Z)-6-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]-4-methyl-2-[(3-nitrophenyl)methylidene]-1-benzofuran-3-one
SMILESCc1cc(OCc2cc(Br)cc3c2OCOC3)cc2c1C(=O)/C(=C/c1cccc([N+](=O)[O-])c1)O2
InChIInChI=1S/C25H18BrNO7/c1-14-5-20(32-12-17-9-18(26)8-16-11-31-13-33-25(16)17)10-21-23(14)24(28)22(34-21)7-15-3-2-4-19(6-15)27(29)30/h2-10H,11-13H2,1H3/b22-7-
InChIKeyBOBCQIRURPMCOG-HOEBFWFUSA-N
XLogP5.73
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.32
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(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
(2Z)-6-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]-2-[(3-bromophenyl)methylidene]-7-methyl-1-benzofuran-3-one
CID 95398826
(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]-2-[(4-bromophenyl)methylidene]-7-methyl-1-benzofuran-3-one
CID 95398829
(2Z)-6-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-1-benzofuran-3-one
CID 95398841
(2Z)-5-bromo-2-[(3-nitrophenyl)methylidene]-1-benzofuran-3-one
CID 18823392
(2Z)-4-methyl-2-[(3-nitrophenyl)methylidene]-8-(1-phenylethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 110276158
(2Z)-6-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-1-benzofuran-3-one
CID 95398893
8-[(4-fluorophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine
CID 7894305
(2Z)-6-[(2-chlorophenyl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-1-benzofuran-3-one
CID 95022147
[(2Z)-4-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate
CID 95398408
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(3-bromophenyl)prop-2-enoate
CID 4617812

Frequently Asked Questions

What is the IUPAC name of (2Z)-6-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]-4-methyl-2-[(3-nitrophenyl)methylidene]-1-benzofuran-3-one?
The IUPAC name of (2Z)-6-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]-4-methyl-2-[(3-nitrophenyl)methylidene]-1-benzofuran-3-one (CID 95398848) is (2Z)-6-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]-4-methyl-2-[(3-nitrophenyl)methylidene]-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-6-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]-4-methyl-2-[(3-nitrophenyl)methylidene]-1-benzofuran-3-one?
The canonical SMILES for (2Z)-6-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]-4-methyl-2-[(3-nitrophenyl)methylidene]-1-benzofuran-3-one is Cc1cc(OCc2cc(Br)cc3c2OCOC3)cc2c1C(=O)/C(=C/c1cccc([N+](=O)[O-])c1)O2.
What is the InChIKey of (2Z)-6-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]-4-methyl-2-[(3-nitrophenyl)methylidene]-1-benzofuran-3-one?
The InChIKey is BOBCQIRURPMCOG-HOEBFWFUSA-N. The full InChI is InChI=1S/C25H18BrNO7/c1-14-5-20(32-12-17-9-18(26)8-16-11-31-13-33-25(16)17)10-21-23(14)24(28)22(34-21)7-15-3-2-4-19(6-15)27(29)30/h2-10H,11-13H2,1H3/b22-7-.
What are the key properties of (2Z)-6-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]-4-methyl-2-[(3-nitrophenyl)methylidene]-1-benzofuran-3-one?
(2Z)-6-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]-4-methyl-2-[(3-nitrophenyl)methylidene]-1-benzofuran-3-one has a molecular weight of 524.32 g/mol, XLogP of 5.73, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-6-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]-4-methyl-2-[(3-nitrophenyl)methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 95398848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).