methyl 4-[[4-(4-bromophenyl)-5-oxo-2H-furan-2-yl]methoxy]benzoate

C19H15BrO5 — CID 46228654

IUPACmethyl 4-[[4-(4-bromophenyl)-5-oxo-2H-furan-2-yl]methoxy]benzoate
SMILESCOC(=O)c1ccc(OCC2C=C(c3ccc(Br)cc3)C(=O)O2)cc1
InChIInChI=1S/C19H15BrO5/c1-23-18(21)13-4-8-15(9-5-13)24-11-16-10-17(19(22)25-16)12-2-6-14(20)7-3-12/h2-10,16H,11H2,1H3
InChIKeyUUMJPJDIJAWZOF-UHFFFAOYSA-N
MW403.23 g/mol
LogP3.62
Rot. Bonds5

About methyl 4-[[4-(4-bromophenyl)-5-oxo-2H-furan-2-yl]methoxy]benzoate

methyl 4-[[4-(4-bromophenyl)-5-oxo-2H-furan-2-yl]methoxy]benzoate (PubChem CID 46228654) has the molecular formula C19H15BrO5 and a molecular weight of 403.23 g/mol. Its IUPAC name is methyl 4-[[4-(4-bromophenyl)-5-oxo-2H-furan-2-yl]methoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(4-bromophenyl)-5-oxo-2H-furan-2-yl]methoxy]benzoate
PubChem CID46228654
Molecular FormulaC19H15BrO5
Molecular Weight403.23 g/mol
Exact Mass402.01
IUPAC Namemethyl 4-[[4-(4-bromophenyl)-5-oxo-2H-furan-2-yl]methoxy]benzoate
SMILESCOC(=O)c1ccc(OCC2C=C(c3ccc(Br)cc3)C(=O)O2)cc1
InChIInChI=1S/C19H15BrO5/c1-23-18(21)13-4-8-15(9-5-13)24-11-16-10-17(19(22)25-16)12-2-6-14(20)7-3-12/h2-10,16H,11H2,1H3
InChIKeyUUMJPJDIJAWZOF-UHFFFAOYSA-N
XLogP3.62
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.23
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(4-bromophenyl)-5-oxo-2H-furan-2-yl]methoxy]benzoate?
The IUPAC name of methyl 4-[[4-(4-bromophenyl)-5-oxo-2H-furan-2-yl]methoxy]benzoate (CID 46228654) is methyl 4-[[4-(4-bromophenyl)-5-oxo-2H-furan-2-yl]methoxy]benzoate.
What is the SMILES notation for methyl 4-[[4-(4-bromophenyl)-5-oxo-2H-furan-2-yl]methoxy]benzoate?
The canonical SMILES for methyl 4-[[4-(4-bromophenyl)-5-oxo-2H-furan-2-yl]methoxy]benzoate is COC(=O)c1ccc(OCC2C=C(c3ccc(Br)cc3)C(=O)O2)cc1.
What is the InChIKey of methyl 4-[[4-(4-bromophenyl)-5-oxo-2H-furan-2-yl]methoxy]benzoate?
The InChIKey is UUMJPJDIJAWZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrO5/c1-23-18(21)13-4-8-15(9-5-13)24-11-16-10-17(19(22)25-16)12-2-6-14(20)7-3-12/h2-10,16H,11H2,1H3.
What are the key properties of methyl 4-[[4-(4-bromophenyl)-5-oxo-2H-furan-2-yl]methoxy]benzoate?
methyl 4-[[4-(4-bromophenyl)-5-oxo-2H-furan-2-yl]methoxy]benzoate has a molecular weight of 403.23 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(4-bromophenyl)-5-oxo-2H-furan-2-yl]methoxy]benzoate is sourced from PubChem (CID 46228654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).