3-(3-bromo-5-chloro-4-hydroxyphenyl)propyl acetate

C11H12BrClO3 — CID 11278240

IUPAC3-(3-bromo-5-chloro-4-hydroxyphenyl)propyl acetate
SMILESCC(=O)OCCCc1cc(Cl)c(O)c(Br)c1
InChIInChI=1S/C11H12BrClO3/c1-7(14)16-4-2-3-8-5-9(12)11(15)10(13)6-8/h5-6,15H,2-4H2,1H3
InChIKeyTXQISINQKBWSKO-UHFFFAOYSA-N
MW307.57 g/mol
LogP3.30
Rot. Bonds4

About 3-(3-bromo-5-chloro-4-hydroxyphenyl)propyl acetate

3-(3-bromo-5-chloro-4-hydroxyphenyl)propyl acetate (PubChem CID 11278240) has the molecular formula C11H12BrClO3 and a molecular weight of 307.57 g/mol. Its IUPAC name is 3-(3-bromo-5-chloro-4-hydroxyphenyl)propyl acetate.

Molecular Properties

Compound Name3-(3-bromo-5-chloro-4-hydroxyphenyl)propyl acetate
PubChem CID11278240
Molecular FormulaC11H12BrClO3
Molecular Weight307.57 g/mol
Exact Mass305.97
IUPAC Name3-(3-bromo-5-chloro-4-hydroxyphenyl)propyl acetate
SMILESCC(=O)OCCCc1cc(Cl)c(O)c(Br)c1
InChIInChI=1S/C11H12BrClO3/c1-7(14)16-4-2-3-8-5-9(12)11(15)10(13)6-8/h5-6,15H,2-4H2,1H3
InChIKeyTXQISINQKBWSKO-UHFFFAOYSA-N
XLogP3.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.57
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-bromo-5-chloro-4-hydroxyphenyl)propyl acetate?
The IUPAC name of 3-(3-bromo-5-chloro-4-hydroxyphenyl)propyl acetate (CID 11278240) is 3-(3-bromo-5-chloro-4-hydroxyphenyl)propyl acetate.
What is the SMILES notation for 3-(3-bromo-5-chloro-4-hydroxyphenyl)propyl acetate?
The canonical SMILES for 3-(3-bromo-5-chloro-4-hydroxyphenyl)propyl acetate is CC(=O)OCCCc1cc(Cl)c(O)c(Br)c1.
What is the InChIKey of 3-(3-bromo-5-chloro-4-hydroxyphenyl)propyl acetate?
The InChIKey is TXQISINQKBWSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClO3/c1-7(14)16-4-2-3-8-5-9(12)11(15)10(13)6-8/h5-6,15H,2-4H2,1H3.
What are the key properties of 3-(3-bromo-5-chloro-4-hydroxyphenyl)propyl acetate?
3-(3-bromo-5-chloro-4-hydroxyphenyl)propyl acetate has a molecular weight of 307.57 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-5-chloro-4-hydroxyphenyl)propyl acetate is sourced from PubChem (CID 11278240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).