[(2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-bromobenzoate

C25H16BrClO6 — CID 95397707

IUPAC[(2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-bromobenzoate
SMILESCc1c(OC(=O)c2ccccc2Br)ccc2c1O/C(=C\c1cc(Cl)cc3c1OCOC3)C2=O
InChIInChI=1S/C25H16BrClO6/c1-13-20(33-25(29)17-4-2-3-5-19(17)26)7-6-18-22(28)21(32-23(13)18)10-14-8-16(27)9-15-11-30-12-31-24(14)15/h2-10H,11-12H2,1H3/b21-10-
InChIKeyNILUQVYIBNMIKZ-FBHDLOMBSA-N
MW527.75 g/mol
LogP6.11
Rot. Bonds3

About [(2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-bromobenzoate

[(2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-bromobenzoate (PubChem CID 95397707) has the molecular formula C25H16BrClO6 and a molecular weight of 527.75 g/mol. Its IUPAC name is [(2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-bromobenzoate.

Molecular Properties

Compound Name[(2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-bromobenzoate
PubChem CID95397707
Molecular FormulaC25H16BrClO6
Molecular Weight527.75 g/mol
Exact Mass525.98
IUPAC Name[(2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-bromobenzoate
SMILESCc1c(OC(=O)c2ccccc2Br)ccc2c1O/C(=C\c1cc(Cl)cc3c1OCOC3)C2=O
InChIInChI=1S/C25H16BrClO6/c1-13-20(33-25(29)17-4-2-3-5-19(17)26)7-6-18-22(28)21(32-23(13)18)10-14-8-16(27)9-15-11-30-12-31-24(14)15/h2-10H,11-12H2,1H3/b21-10-
InChIKeyNILUQVYIBNMIKZ-FBHDLOMBSA-N
XLogP6.11
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.75
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate
CID 110274849
(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
[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-bromobenzoate
CID 95018322
(2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-7-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-1-benzofuran-3-one
CID 29105215
2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-7-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-1-benzofuran-3-one
CID 163181650
(2Z)-6-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]-2-[(4-bromophenyl)methylidene]-7-methyl-1-benzofuran-3-one
CID 95398829
[(2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate
CID 110274959
(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-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-chlorobenzoate
CID 95018328
[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 3,4,5-trimethoxybenzoate
CID 95397764
(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]-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate
CID 95397691

Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-bromobenzoate?
The IUPAC name of [(2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-bromobenzoate (CID 95397707) is [(2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-bromobenzoate.
What is the SMILES notation for [(2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-bromobenzoate?
The canonical SMILES for [(2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-bromobenzoate is Cc1c(OC(=O)c2ccccc2Br)ccc2c1O/C(=C\c1cc(Cl)cc3c1OCOC3)C2=O.
What is the InChIKey of [(2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-bromobenzoate?
The InChIKey is NILUQVYIBNMIKZ-FBHDLOMBSA-N. The full InChI is InChI=1S/C25H16BrClO6/c1-13-20(33-25(29)17-4-2-3-5-19(17)26)7-6-18-22(28)21(32-23(13)18)10-14-8-16(27)9-15-11-30-12-31-24(14)15/h2-10H,11-12H2,1H3/b21-10-.
What are the key properties of [(2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-bromobenzoate?
[(2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-bromobenzoate has a molecular weight of 527.75 g/mol, XLogP of 6.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-bromobenzoate is sourced from PubChem (CID 95397707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).