methyl 5-[(6-bromo-3-oxo-2-benzofuran-1-ylidene)methyl]-2-fluorobenzoate

C17H10BrFO4 — CID 169220399

IUPACmethyl 5-[(6-bromo-3-oxo-2-benzofuran-1-ylidene)methyl]-2-fluorobenzoate
SMILESCOC(=O)c1cc(C=C2OC(=O)c3ccc(Br)cc32)ccc1F
InChIInChI=1S/C17H10BrFO4/c1-22-16(20)13-6-9(2-5-14(13)19)7-15-12-8-10(18)3-4-11(12)17(21)23-15/h2-8H,1H3
InChIKeyGYJJDGMHEABXNX-UHFFFAOYSA-N
MW377.17 g/mol
LogP4.04
Rot. Bonds2

About methyl 5-[(6-bromo-3-oxo-2-benzofuran-1-ylidene)methyl]-2-fluorobenzoate

methyl 5-[(6-bromo-3-oxo-2-benzofuran-1-ylidene)methyl]-2-fluorobenzoate (PubChem CID 169220399) has the molecular formula C17H10BrFO4 and a molecular weight of 377.17 g/mol. Its IUPAC name is methyl 5-[(6-bromo-3-oxo-2-benzofuran-1-ylidene)methyl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 5-[(6-bromo-3-oxo-2-benzofuran-1-ylidene)methyl]-2-fluorobenzoate
PubChem CID169220399
Molecular FormulaC17H10BrFO4
Molecular Weight377.17 g/mol
Exact Mass375.97
IUPAC Namemethyl 5-[(6-bromo-3-oxo-2-benzofuran-1-ylidene)methyl]-2-fluorobenzoate
SMILESCOC(=O)c1cc(C=C2OC(=O)c3ccc(Br)cc32)ccc1F
InChIInChI=1S/C17H10BrFO4/c1-22-16(20)13-6-9(2-5-14(13)19)7-15-12-8-10(18)3-4-11(12)17(21)23-15/h2-8H,1H3
InChIKeyGYJJDGMHEABXNX-UHFFFAOYSA-N
XLogP4.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.17
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-(4-bromobenzoyl)-2-fluorobenzoate
CID 66724811
methyl 5-(3-amino-3-oxoprop-1-enyl)-2-fluorobenzoate
CID 169482221
methyl 2-(4-bromo-2-fluorophenoxy)benzoate
CID 90285144
6-bromo-4-(methoxymethylidene)isochromene-1,3-dione
CID 76563370
methyl 4-amino-2-(5-bromo-2-fluorophenyl)pyrimidine-5-carboxylate
CID 116865037
(3Z)-3-[(4-fluoro-3-nitrophenyl)methylidene]-2-benzofuran-1-one
CID 58823946
methyl 2-fluoro-5-iodobenzoate
CID 24820379
ethyl 5-bromo-2-fluorobenzoate
CID 21113016
methyl 5-[1-(3-bromophenyl)ethylamino]-2-fluorobenzoate
CID 43715457
methyl 5-[(5-bromo-2-hydroxyphenyl)methylamino]-2-fluorobenzoate
CID 107737733
methyl 2-[[(5-bromo-2-fluorophenyl)methylamino]methyl]benzoate
CID 61299463
(3Z)-3-[(3,4-dichlorophenyl)methylidene]-5-methyl-2-benzofuran-1-one
CID 15959103

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(6-bromo-3-oxo-2-benzofuran-1-ylidene)methyl]-2-fluorobenzoate?
The IUPAC name of methyl 5-[(6-bromo-3-oxo-2-benzofuran-1-ylidene)methyl]-2-fluorobenzoate (CID 169220399) is methyl 5-[(6-bromo-3-oxo-2-benzofuran-1-ylidene)methyl]-2-fluorobenzoate.
What is the SMILES notation for methyl 5-[(6-bromo-3-oxo-2-benzofuran-1-ylidene)methyl]-2-fluorobenzoate?
The canonical SMILES for methyl 5-[(6-bromo-3-oxo-2-benzofuran-1-ylidene)methyl]-2-fluorobenzoate is COC(=O)c1cc(C=C2OC(=O)c3ccc(Br)cc32)ccc1F.
What is the InChIKey of methyl 5-[(6-bromo-3-oxo-2-benzofuran-1-ylidene)methyl]-2-fluorobenzoate?
The InChIKey is GYJJDGMHEABXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrFO4/c1-22-16(20)13-6-9(2-5-14(13)19)7-15-12-8-10(18)3-4-11(12)17(21)23-15/h2-8H,1H3.
What are the key properties of methyl 5-[(6-bromo-3-oxo-2-benzofuran-1-ylidene)methyl]-2-fluorobenzoate?
methyl 5-[(6-bromo-3-oxo-2-benzofuran-1-ylidene)methyl]-2-fluorobenzoate has a molecular weight of 377.17 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(6-bromo-3-oxo-2-benzofuran-1-ylidene)methyl]-2-fluorobenzoate is sourced from PubChem (CID 169220399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).