2-(3,5-dibromo-4-hexoxyphenyl)acetic acid

C14H18Br2O3 — CID 11153607

IUPAC2-(3,5-dibromo-4-hexoxyphenyl)acetic acid
SMILESCCCCCCOc1c(Br)cc(CC(=O)O)cc1Br
InChIInChI=1S/C14H18Br2O3/c1-2-3-4-5-6-19-14-11(15)7-10(8-12(14)16)9-13(17)18/h7-8H,2-6,9H2,1H3,(H,17,18)
InChIKeyVJKVJESSSPWLJY-UHFFFAOYSA-N
MW394.10 g/mol
LogP4.80
Rot. Bonds8

About 2-(3,5-dibromo-4-hexoxyphenyl)acetic acid

2-(3,5-dibromo-4-hexoxyphenyl)acetic acid (PubChem CID 11153607) has the molecular formula C14H18Br2O3 and a molecular weight of 394.10 g/mol. Its IUPAC name is 2-(3,5-dibromo-4-hexoxyphenyl)acetic acid.

Molecular Properties

Compound Name2-(3,5-dibromo-4-hexoxyphenyl)acetic acid
PubChem CID11153607
Molecular FormulaC14H18Br2O3
Molecular Weight394.10 g/mol
Exact Mass391.96
IUPAC Name2-(3,5-dibromo-4-hexoxyphenyl)acetic acid
SMILESCCCCCCOc1c(Br)cc(CC(=O)O)cc1Br
InChIInChI=1S/C14H18Br2O3/c1-2-3-4-5-6-19-14-11(15)7-10(8-12(14)16)9-13(17)18/h7-8H,2-6,9H2,1H3,(H,17,18)
InChIKeyVJKVJESSSPWLJY-UHFFFAOYSA-N
XLogP4.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.10
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(3,5-dibromo-4-hexoxyphenyl)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-(3,5-dibromo-4-hexoxyphenyl)acetic acid?
The IUPAC name of 2-(3,5-dibromo-4-hexoxyphenyl)acetic acid (CID 11153607) is 2-(3,5-dibromo-4-hexoxyphenyl)acetic acid.
What is the SMILES notation for 2-(3,5-dibromo-4-hexoxyphenyl)acetic acid?
The canonical SMILES for 2-(3,5-dibromo-4-hexoxyphenyl)acetic acid is CCCCCCOc1c(Br)cc(CC(=O)O)cc1Br.
What is the InChIKey of 2-(3,5-dibromo-4-hexoxyphenyl)acetic acid?
The InChIKey is VJKVJESSSPWLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Br2O3/c1-2-3-4-5-6-19-14-11(15)7-10(8-12(14)16)9-13(17)18/h7-8H,2-6,9H2,1H3,(H,17,18).
What are the key properties of 2-(3,5-dibromo-4-hexoxyphenyl)acetic acid?
2-(3,5-dibromo-4-hexoxyphenyl)acetic acid has a molecular weight of 394.10 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dibromo-4-hexoxyphenyl)acetic acid is sourced from PubChem (CID 11153607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).