4-[[4-(4-bromophenyl)-5-oxo-2H-furan-2-yl]methoxy]benzoic acid

C18H13BrO5 — CID 46228655

IUPAC4-[[4-(4-bromophenyl)-5-oxo-2H-furan-2-yl]methoxy]benzoic acid
SMILESO=C1OC(COc2ccc(C(=O)O)cc2)C=C1c1ccc(Br)cc1
InChIInChI=1S/C18H13BrO5/c19-13-5-1-11(2-6-13)16-9-15(24-18(16)22)10-23-14-7-3-12(4-8-14)17(20)21/h1-9,15H,10H2,(H,20,21)
InChIKeyUDKKAOFEXBMRBH-UHFFFAOYSA-N
MW389.20 g/mol
LogP3.54
Rot. Bonds5

About 4-[[4-(4-bromophenyl)-5-oxo-2H-furan-2-yl]methoxy]benzoic acid

4-[[4-(4-bromophenyl)-5-oxo-2H-furan-2-yl]methoxy]benzoic acid (PubChem CID 46228655) has the molecular formula C18H13BrO5 and a molecular weight of 389.20 g/mol. Its IUPAC name is 4-[[4-(4-bromophenyl)-5-oxo-2H-furan-2-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name4-[[4-(4-bromophenyl)-5-oxo-2H-furan-2-yl]methoxy]benzoic acid
PubChem CID46228655
Molecular FormulaC18H13BrO5
Molecular Weight389.20 g/mol
Exact Mass387.99
IUPAC Name4-[[4-(4-bromophenyl)-5-oxo-2H-furan-2-yl]methoxy]benzoic acid
SMILESO=C1OC(COc2ccc(C(=O)O)cc2)C=C1c1ccc(Br)cc1
InChIInChI=1S/C18H13BrO5/c19-13-5-1-11(2-6-13)16-9-15(24-18(16)22)10-23-14-7-3-12(4-8-14)17(20)21/h1-9,15H,10H2,(H,20,21)
InChIKeyUDKKAOFEXBMRBH-UHFFFAOYSA-N
XLogP3.54
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.20
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-Phenoxybenzoic acid
CID 75182
1,3-Bis(4-carboxyphenoxy)propane
CID 68610
2-(4-Hydroxyphenyl)Ethyl 4-Methoxybenzoate
CID 14704104
4-(Benzyloxy)benzoic acid
CID 73880
4-(2-Phenoxyethoxy)benzoic acid
CID 274547
4,4'-(1,2-Ethanediylbis(oxy))bisbenzoic acid
CID 77358
4,4'-Oxybis(benzoic acid)
CID 75183
Verimol B
CID 45360335
Dimethyl 4,4'-(1,2-ethanediylbis(oxy))bisbenzoate
CID 77875
Ethyl 4-(2-phenoxyethoxy)benzoate
CID 4778955
1-[4-[(4-Bromophenyl)methoxy]-2-hydroxyphenyl]-ethanone
CID 70692806
4-Cyclohexyloxybenzoic acid
CID 67317

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-bromophenyl)-5-oxo-2H-furan-2-yl]methoxy]benzoic acid?
The IUPAC name of 4-[[4-(4-bromophenyl)-5-oxo-2H-furan-2-yl]methoxy]benzoic acid (CID 46228655) is 4-[[4-(4-bromophenyl)-5-oxo-2H-furan-2-yl]methoxy]benzoic acid.
What is the SMILES notation for 4-[[4-(4-bromophenyl)-5-oxo-2H-furan-2-yl]methoxy]benzoic acid?
The canonical SMILES for 4-[[4-(4-bromophenyl)-5-oxo-2H-furan-2-yl]methoxy]benzoic acid is O=C1OC(COc2ccc(C(=O)O)cc2)C=C1c1ccc(Br)cc1.
What is the InChIKey of 4-[[4-(4-bromophenyl)-5-oxo-2H-furan-2-yl]methoxy]benzoic acid?
The InChIKey is UDKKAOFEXBMRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrO5/c19-13-5-1-11(2-6-13)16-9-15(24-18(16)22)10-23-14-7-3-12(4-8-14)17(20)21/h1-9,15H,10H2,(H,20,21).
What are the key properties of 4-[[4-(4-bromophenyl)-5-oxo-2H-furan-2-yl]methoxy]benzoic acid?
4-[[4-(4-bromophenyl)-5-oxo-2H-furan-2-yl]methoxy]benzoic acid has a molecular weight of 389.20 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-bromophenyl)-5-oxo-2H-furan-2-yl]methoxy]benzoic acid is sourced from PubChem (CID 46228655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).