3-[5-(4-bromo-3-methylphenyl)furan-2-yl]propanoic acid

C14H13BrO3 — CID 91686816

IUPAC3-[5-(4-bromo-3-methylphenyl)furan-2-yl]propanoic acid
SMILESCc1cc(-c2ccc(CCC(=O)O)o2)ccc1Br
InChIInChI=1S/C14H13BrO3/c1-9-8-10(2-5-12(9)15)13-6-3-11(18-13)4-7-14(16)17/h2-3,5-6,8H,4,7H2,1H3,(H,16,17)
InChIKeyACWJCSALMWTWDX-UHFFFAOYSA-N
MW309.16 g/mol
LogP4.03
Rot. Bonds4

About 3-[5-(4-bromo-3-methylphenyl)furan-2-yl]propanoic acid

3-[5-(4-bromo-3-methylphenyl)furan-2-yl]propanoic acid (PubChem CID 91686816) has the molecular formula C14H13BrO3 and a molecular weight of 309.16 g/mol. Its IUPAC name is 3-[5-(4-bromo-3-methylphenyl)furan-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(4-bromo-3-methylphenyl)furan-2-yl]propanoic acid
PubChem CID91686816
Molecular FormulaC14H13BrO3
Molecular Weight309.16 g/mol
Exact Mass308.00
IUPAC Name3-[5-(4-bromo-3-methylphenyl)furan-2-yl]propanoic acid
SMILESCc1cc(-c2ccc(CCC(=O)O)o2)ccc1Br
InChIInChI=1S/C14H13BrO3/c1-9-8-10(2-5-12(9)15)13-6-3-11(18-13)4-7-14(16)17/h2-3,5-6,8H,4,7H2,1H3,(H,16,17)
InChIKeyACWJCSALMWTWDX-UHFFFAOYSA-N
XLogP4.03
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-bromo-3-methylphenyl)furan-2-yl]propanoic acid?
The IUPAC name of 3-[5-(4-bromo-3-methylphenyl)furan-2-yl]propanoic acid (CID 91686816) is 3-[5-(4-bromo-3-methylphenyl)furan-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(4-bromo-3-methylphenyl)furan-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(4-bromo-3-methylphenyl)furan-2-yl]propanoic acid is Cc1cc(-c2ccc(CCC(=O)O)o2)ccc1Br.
What is the InChIKey of 3-[5-(4-bromo-3-methylphenyl)furan-2-yl]propanoic acid?
The InChIKey is ACWJCSALMWTWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrO3/c1-9-8-10(2-5-12(9)15)13-6-3-11(18-13)4-7-14(16)17/h2-3,5-6,8H,4,7H2,1H3,(H,16,17).
What are the key properties of 3-[5-(4-bromo-3-methylphenyl)furan-2-yl]propanoic acid?
3-[5-(4-bromo-3-methylphenyl)furan-2-yl]propanoic acid has a molecular weight of 309.16 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-bromo-3-methylphenyl)furan-2-yl]propanoic acid is sourced from PubChem (CID 91686816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).