3-(3,5-dibromo-4-hexoxyphenyl)propanoic acid

C15H20Br2O3 — CID 11350323

IUPAC3-(3,5-dibromo-4-hexoxyphenyl)propanoic acid
SMILESCCCCCCOc1c(Br)cc(CCC(=O)O)cc1Br
InChIInChI=1S/C15H20Br2O3/c1-2-3-4-5-8-20-15-12(16)9-11(10-13(15)17)6-7-14(18)19/h9-10H,2-8H2,1H3,(H,18,19)
InChIKeyFVDRTJXVCUAOCA-UHFFFAOYSA-N
MW408.13 g/mol
LogP5.19
Rot. Bonds9

About 3-(3,5-dibromo-4-hexoxyphenyl)propanoic acid

3-(3,5-dibromo-4-hexoxyphenyl)propanoic acid (PubChem CID 11350323) has the molecular formula C15H20Br2O3 and a molecular weight of 408.13 g/mol. Its IUPAC name is 3-(3,5-dibromo-4-hexoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-(3,5-dibromo-4-hexoxyphenyl)propanoic acid
PubChem CID11350323
Molecular FormulaC15H20Br2O3
Molecular Weight408.13 g/mol
Exact Mass405.98
IUPAC Name3-(3,5-dibromo-4-hexoxyphenyl)propanoic acid
SMILESCCCCCCOc1c(Br)cc(CCC(=O)O)cc1Br
InChIInChI=1S/C15H20Br2O3/c1-2-3-4-5-8-20-15-12(16)9-11(10-13(15)17)6-7-14(18)19/h9-10H,2-8H2,1H3,(H,18,19)
InChIKeyFVDRTJXVCUAOCA-UHFFFAOYSA-N
XLogP5.19
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.13
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dibromo-4-hexoxyphenyl)propanoic acid?
The IUPAC name of 3-(3,5-dibromo-4-hexoxyphenyl)propanoic acid (CID 11350323) is 3-(3,5-dibromo-4-hexoxyphenyl)propanoic acid.
What is the SMILES notation for 3-(3,5-dibromo-4-hexoxyphenyl)propanoic acid?
The canonical SMILES for 3-(3,5-dibromo-4-hexoxyphenyl)propanoic acid is CCCCCCOc1c(Br)cc(CCC(=O)O)cc1Br.
What is the InChIKey of 3-(3,5-dibromo-4-hexoxyphenyl)propanoic acid?
The InChIKey is FVDRTJXVCUAOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Br2O3/c1-2-3-4-5-8-20-15-12(16)9-11(10-13(15)17)6-7-14(18)19/h9-10H,2-8H2,1H3,(H,18,19).
What are the key properties of 3-(3,5-dibromo-4-hexoxyphenyl)propanoic acid?
3-(3,5-dibromo-4-hexoxyphenyl)propanoic acid has a molecular weight of 408.13 g/mol, XLogP of 5.19, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dibromo-4-hexoxyphenyl)propanoic acid is sourced from PubChem (CID 11350323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).