[2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2,6-dimethoxybenzoate

C24H17BrO6 — CID 3430286

IUPAC[2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2,6-dimethoxybenzoate
SMILESCOc1cccc(OC)c1C(=O)Oc1ccc2c(c1)OC(=Cc1cccc(Br)c1)C2=O
InChIInChI=1S/C24H17BrO6/c1-28-18-7-4-8-19(29-2)22(18)24(27)30-16-9-10-17-20(13-16)31-21(23(17)26)12-14-5-3-6-15(25)11-14/h3-13H,1-2H3
InChIKeyLCOJGRXKSBAYIL-UHFFFAOYSA-N
MW481.30 g/mol
LogP5.30
Rot. Bonds5

About [2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2,6-dimethoxybenzoate

[2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2,6-dimethoxybenzoate (PubChem CID 3430286) has the molecular formula C24H17BrO6 and a molecular weight of 481.30 g/mol. Its IUPAC name is [2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2,6-dimethoxybenzoate.

Molecular Properties

Compound Name[2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2,6-dimethoxybenzoate
PubChem CID3430286
Molecular FormulaC24H17BrO6
Molecular Weight481.30 g/mol
Exact Mass480.02
IUPAC Name[2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2,6-dimethoxybenzoate
SMILESCOc1cccc(OC)c1C(=O)Oc1ccc2c(c1)OC(=Cc1cccc(Br)c1)C2=O
InChIInChI=1S/C24H17BrO6/c1-28-18-7-4-8-19(29-2)22(18)24(27)30-16-9-10-17-20(13-16)31-21(23(17)26)12-14-5-3-6-15(25)11-14/h3-13H,1-2H3
InChIKeyLCOJGRXKSBAYIL-UHFFFAOYSA-N
XLogP5.30
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.30
LogP ≤ 55.30
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

[2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2,6-dimethoxybenzoate
CID 4729595
[2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2,6-dimethoxybenzoate
CID 3940999
3-[[6-(2,6-dimethoxybenzoyl)oxy-3-oxo-1-benzofuran-2-ylidene]methyl]-N-hydroxybenzeneamine oxide
CID 163145416
[(2Z)-2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] acetate
CID 2028344
[(2Z)-2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate
CID 2018603
[(2Z)-2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
CID 2015031
[3-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 4-bromobenzoate
CID 18835936
[2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2,6-dimethoxybenzoate
CID 3601167
(2Z)-2-[(3-bromophenyl)methylidene]-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-1-benzofuran-3-one
CID 2018656
[(2Z)-2-[(3-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
CID 2020626
2-[(3-bromophenyl)methylidene]-6-[(4-methoxyphenyl)methoxy]-1-benzofuran-3-one
CID 4861283
[2-[(3-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3,4-dimethoxybenzoate
CID 5264811

Frequently Asked Questions

What is the IUPAC name of [2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2,6-dimethoxybenzoate?
The IUPAC name of [2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2,6-dimethoxybenzoate (CID 3430286) is [2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2,6-dimethoxybenzoate.
What is the SMILES notation for [2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2,6-dimethoxybenzoate?
The canonical SMILES for [2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2,6-dimethoxybenzoate is COc1cccc(OC)c1C(=O)Oc1ccc2c(c1)OC(=Cc1cccc(Br)c1)C2=O.
What is the InChIKey of [2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2,6-dimethoxybenzoate?
The InChIKey is LCOJGRXKSBAYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrO6/c1-28-18-7-4-8-19(29-2)22(18)24(27)30-16-9-10-17-20(13-16)31-21(23(17)26)12-14-5-3-6-15(25)11-14/h3-13H,1-2H3.
What are the key properties of [2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2,6-dimethoxybenzoate?
[2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2,6-dimethoxybenzoate has a molecular weight of 481.30 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2,6-dimethoxybenzoate is sourced from PubChem (CID 3430286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).