2-[2-bromo-3,5-dihydroxy-6-[5-(3-oxobutyl)furan-2-yl]phenyl]acetic acid

C16H15BrO6 — CID 91531991

IUPAC2-[2-bromo-3,5-dihydroxy-6-[5-(3-oxobutyl)furan-2-yl]phenyl]acetic acid
SMILESCC(=O)CCc1ccc(-c2c(O)cc(O)c(Br)c2CC(=O)O)o1
InChIInChI=1S/C16H15BrO6/c1-8(18)2-3-9-4-5-13(23-9)15-10(6-14(21)22)16(17)12(20)7-11(15)19/h4-5,7,19-20H,2-3,6H2,1H3,(H,21,22)
InChIKeyMCYKBNCULSPGIE-UHFFFAOYSA-N
MW383.19 g/mol
LogP3.27
Rot. Bonds6

About 2-[2-bromo-3,5-dihydroxy-6-[5-(3-oxobutyl)furan-2-yl]phenyl]acetic acid

2-[2-bromo-3,5-dihydroxy-6-[5-(3-oxobutyl)furan-2-yl]phenyl]acetic acid (PubChem CID 91531991) has the molecular formula C16H15BrO6 and a molecular weight of 383.19 g/mol. Its IUPAC name is 2-[2-bromo-3,5-dihydroxy-6-[5-(3-oxobutyl)furan-2-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-bromo-3,5-dihydroxy-6-[5-(3-oxobutyl)furan-2-yl]phenyl]acetic acid
PubChem CID91531991
Molecular FormulaC16H15BrO6
Molecular Weight383.19 g/mol
Exact Mass382.01
IUPAC Name2-[2-bromo-3,5-dihydroxy-6-[5-(3-oxobutyl)furan-2-yl]phenyl]acetic acid
SMILESCC(=O)CCc1ccc(-c2c(O)cc(O)c(Br)c2CC(=O)O)o1
InChIInChI=1S/C16H15BrO6/c1-8(18)2-3-9-4-5-13(23-9)15-10(6-14(21)22)16(17)12(20)7-11(15)19/h4-5,7,19-20H,2-3,6H2,1H3,(H,21,22)
InChIKeyMCYKBNCULSPGIE-UHFFFAOYSA-N
XLogP3.27
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.19
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[2-bromo-3,5-dihydroxy-6-[5-(3-oxobutyl)furan-2-yl]phenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-3,5-dihydroxy-6-[5-(3-oxobutyl)furan-2-yl]phenyl]acetic acid?
The IUPAC name of 2-[2-bromo-3,5-dihydroxy-6-[5-(3-oxobutyl)furan-2-yl]phenyl]acetic acid (CID 91531991) is 2-[2-bromo-3,5-dihydroxy-6-[5-(3-oxobutyl)furan-2-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-bromo-3,5-dihydroxy-6-[5-(3-oxobutyl)furan-2-yl]phenyl]acetic acid?
The canonical SMILES for 2-[2-bromo-3,5-dihydroxy-6-[5-(3-oxobutyl)furan-2-yl]phenyl]acetic acid is CC(=O)CCc1ccc(-c2c(O)cc(O)c(Br)c2CC(=O)O)o1.
What is the InChIKey of 2-[2-bromo-3,5-dihydroxy-6-[5-(3-oxobutyl)furan-2-yl]phenyl]acetic acid?
The InChIKey is MCYKBNCULSPGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrO6/c1-8(18)2-3-9-4-5-13(23-9)15-10(6-14(21)22)16(17)12(20)7-11(15)19/h4-5,7,19-20H,2-3,6H2,1H3,(H,21,22).
What are the key properties of 2-[2-bromo-3,5-dihydroxy-6-[5-(3-oxobutyl)furan-2-yl]phenyl]acetic acid?
2-[2-bromo-3,5-dihydroxy-6-[5-(3-oxobutyl)furan-2-yl]phenyl]acetic acid has a molecular weight of 383.19 g/mol, XLogP of 3.27, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-3,5-dihydroxy-6-[5-(3-oxobutyl)furan-2-yl]phenyl]acetic acid is sourced from PubChem (CID 91531991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).