(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

C25H28BrNO7 — CID 95399173

IUPAC(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
SMILESCOCCN(CCOC)Cc1c(O)cc(C)c2c1O/C(=C/c1cc(Br)cc3c1OCOC3)C2=O
InChIInChI=1S/C25H28BrNO7/c1-15-8-20(28)19(12-27(4-6-30-2)5-7-31-3)25-22(15)23(29)21(34-25)11-16-9-18(26)10-17-13-32-14-33-24(16)17/h8-11,28H,4-7,12-14H2,1-3H3/b21-11+
InChIKeyNPXIBHZZQGVCNN-SRZZPIQSSA-N
MW534.40 g/mol
LogP4.04
Rot. Bonds9

About (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

(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 (PubChem CID 95399173) has the molecular formula C25H28BrNO7 and a molecular weight of 534.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID95399173
Molecular FormulaC25H28BrNO7
Molecular Weight534.40 g/mol
Exact Mass533.10
IUPAC Name(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
SMILESCOCCN(CCOC)Cc1c(O)cc(C)c2c1O/C(=C/c1cc(Br)cc3c1OCOC3)C2=O
InChIInChI=1S/C25H28BrNO7/c1-15-8-20(28)19(12-27(4-6-30-2)5-7-31-3)25-22(15)23(29)21(34-25)11-16-9-18(26)10-17-13-32-14-33-24(16)17/h8-11,28H,4-7,12-14H2,1-3H3/b21-11+
InChIKeyNPXIBHZZQGVCNN-SRZZPIQSSA-N
XLogP4.04
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.40
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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
(1R,9S)-11-[[(2E)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-6-hydroxy-4-methyl-3-oxo-1-benzofuran-7-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 95399202
[(2Z)-2-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate
CID 95397691
(2Z)-2-benzylidene-7-[[bis(2-methoxyethyl)amino]methyl]-6-hydroxy-1-benzofuran-3-one
CID 2039033
(2E)-2-(1-benzofuran-2-ylmethylidene)-7-(diethylaminomethyl)-6-hydroxy-4-methyl-1-benzofuran-3-one
CID 93382006
(2Z)-2-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-8-[(4-methoxyphenyl)methyl]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 95399825
(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
ethyl 1-[[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-hydroxy-4-methyl-3-oxo-1-benzofuran-7-yl]methyl]piperidine-4-carboxylate
CID 95399524
(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-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-8-(1-phenylethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 110276390
(2Z)-7-[[bis(2-methoxyethyl)amino]methyl]-2-[(1-ethylindol-3-yl)methylidene]-6-hydroxy-1-benzofuran-3-one
CID 35494389
(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-7-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-6-hydroxy-4-methyl-1-benzofuran-3-one
CID 95399271

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COCCN(CCOC)Cc1c(O)cc(C)c2c1O/C(=C/c1cc(Br)cc3c1OCOC3)C2=O.
What is the InChIKey of (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?
The InChIKey is NPXIBHZZQGVCNN-SRZZPIQSSA-N. The full InChI is InChI=1S/C25H28BrNO7/c1-15-8-20(28)19(12-27(4-6-30-2)5-7-31-3)25-22(15)23(29)21(34-25)11-16-9-18(26)10-17-13-32-14-33-24(16)17/h8-11,28H,4-7,12-14H2,1-3H3/b21-11+.
What are the key properties of (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?
(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 has a molecular weight of 534.40 g/mol, XLogP of 4.04, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 95399173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).