2-[1-(4-bromophenyl)-1-hydroxyethyl]furan-3-carboxylic acid

C13H11BrO4 — CID 107431985

IUPAC2-[1-(4-bromophenyl)-1-hydroxyethyl]furan-3-carboxylic acid
SMILESCC(O)(c1ccc(Br)cc1)c1occc1C(=O)O
InChIInChI=1S/C13H11BrO4/c1-13(17,8-2-4-9(14)5-3-8)11-10(12(15)16)6-7-18-11/h2-7,17H,1H3,(H,15,16)
InChIKeyKKPAEBUPCNEQNJ-UHFFFAOYSA-N
MW311.13 g/mol
LogP3.00
Rot. Bonds3

About 2-[1-(4-bromophenyl)-1-hydroxyethyl]furan-3-carboxylic acid

2-[1-(4-bromophenyl)-1-hydroxyethyl]furan-3-carboxylic acid (PubChem CID 107431985) has the molecular formula C13H11BrO4 and a molecular weight of 311.13 g/mol. Its IUPAC name is 2-[1-(4-bromophenyl)-1-hydroxyethyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-[1-(4-bromophenyl)-1-hydroxyethyl]furan-3-carboxylic acid
PubChem CID107431985
Molecular FormulaC13H11BrO4
Molecular Weight311.13 g/mol
Exact Mass309.98
IUPAC Name2-[1-(4-bromophenyl)-1-hydroxyethyl]furan-3-carboxylic acid
SMILESCC(O)(c1ccc(Br)cc1)c1occc1C(=O)O
InChIInChI=1S/C13H11BrO4/c1-13(17,8-2-4-9(14)5-3-8)11-10(12(15)16)6-7-18-11/h2-7,17H,1H3,(H,15,16)
InChIKeyKKPAEBUPCNEQNJ-UHFFFAOYSA-N
XLogP3.00
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.13
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-hydroxy-1-(3-methylphenyl)ethyl]furan-3-carboxylic acid
CID 107431977
2-(1-cyclopropyl-1-hydroxyethyl)furan-3-carboxylic acid
CID 107432001
1-(3-bromofuran-2-yl)-1-(4-ethylphenyl)ethanol
CID 63948584
(2R,3R)-2,3-bis(4-bromophenyl)butane-2,3-diol
CID 100920235
4-[(4-bromophenyl)-bis(4-carboxyphenyl)methyl]benzoic acid
CID 102358127
1-(4-bromophenyl)-1-dimethylphosphanylethanol
CID 171643768
1-(3-bromofuran-2-yl)-1-(2-bromophenyl)ethanol
CID 63948398
2-[(5-bromo-2-oxo-1-pyridinyl)methyl]furan-3-carboxylic acid
CID 43419431
4-bromobenzoic acid;copper
CID 67824318
1-(4-bromophenyl)-1-(2,3-dihydrofuran-5-yl)ethanol
CID 102650455
(2R)-2-(4-bromophenyl)butan-2-ol
CID 15642444
1-bromo-4-(1-fluoro-2-methylpropan-2-yl)benzene
CID 86730298

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromophenyl)-1-hydroxyethyl]furan-3-carboxylic acid?
The IUPAC name of 2-[1-(4-bromophenyl)-1-hydroxyethyl]furan-3-carboxylic acid (CID 107431985) is 2-[1-(4-bromophenyl)-1-hydroxyethyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-[1-(4-bromophenyl)-1-hydroxyethyl]furan-3-carboxylic acid?
The canonical SMILES for 2-[1-(4-bromophenyl)-1-hydroxyethyl]furan-3-carboxylic acid is CC(O)(c1ccc(Br)cc1)c1occc1C(=O)O.
What is the InChIKey of 2-[1-(4-bromophenyl)-1-hydroxyethyl]furan-3-carboxylic acid?
The InChIKey is KKPAEBUPCNEQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrO4/c1-13(17,8-2-4-9(14)5-3-8)11-10(12(15)16)6-7-18-11/h2-7,17H,1H3,(H,15,16).
What are the key properties of 2-[1-(4-bromophenyl)-1-hydroxyethyl]furan-3-carboxylic acid?
2-[1-(4-bromophenyl)-1-hydroxyethyl]furan-3-carboxylic acid has a molecular weight of 311.13 g/mol, XLogP of 3.00, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromophenyl)-1-hydroxyethyl]furan-3-carboxylic acid is sourced from PubChem (CID 107431985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).