3-bromo-2-chloro-5-pentadecylbenzene-1,4-diol

C21H34BrClO2 — CID 15131760

IUPAC3-bromo-2-chloro-5-pentadecylbenzene-1,4-diol
SMILESCCCCCCCCCCCCCCCc1cc(O)c(Cl)c(Br)c1O
InChIInChI=1S/C21H34BrClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-16-18(24)20(23)19(22)21(17)25/h16,24-25H,2-15H2,1H3
InChIKeyIGHLSBDPZKRVGE-UHFFFAOYSA-N
MW433.86 g/mol
LogP8.15
Rot. Bonds14

About 3-bromo-2-chloro-5-pentadecylbenzene-1,4-diol

3-bromo-2-chloro-5-pentadecylbenzene-1,4-diol (PubChem CID 15131760) has the molecular formula C21H34BrClO2 and a molecular weight of 433.86 g/mol. Its IUPAC name is 3-bromo-2-chloro-5-pentadecylbenzene-1,4-diol.

Molecular Properties

Compound Name3-bromo-2-chloro-5-pentadecylbenzene-1,4-diol
PubChem CID15131760
Molecular FormulaC21H34BrClO2
Molecular Weight433.86 g/mol
Exact Mass432.14
IUPAC Name3-bromo-2-chloro-5-pentadecylbenzene-1,4-diol
SMILESCCCCCCCCCCCCCCCc1cc(O)c(Cl)c(Br)c1O
InChIInChI=1S/C21H34BrClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-16-18(24)20(23)19(22)21(17)25/h16,24-25H,2-15H2,1H3
InChIKeyIGHLSBDPZKRVGE-UHFFFAOYSA-N
XLogP8.15
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.86
LogP ≤ 58.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-chloro-5-pentadecylbenzene-1,4-diol?
The IUPAC name of 3-bromo-2-chloro-5-pentadecylbenzene-1,4-diol (CID 15131760) is 3-bromo-2-chloro-5-pentadecylbenzene-1,4-diol.
What is the SMILES notation for 3-bromo-2-chloro-5-pentadecylbenzene-1,4-diol?
The canonical SMILES for 3-bromo-2-chloro-5-pentadecylbenzene-1,4-diol is CCCCCCCCCCCCCCCc1cc(O)c(Cl)c(Br)c1O.
What is the InChIKey of 3-bromo-2-chloro-5-pentadecylbenzene-1,4-diol?
The InChIKey is IGHLSBDPZKRVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34BrClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-16-18(24)20(23)19(22)21(17)25/h16,24-25H,2-15H2,1H3.
What are the key properties of 3-bromo-2-chloro-5-pentadecylbenzene-1,4-diol?
3-bromo-2-chloro-5-pentadecylbenzene-1,4-diol has a molecular weight of 433.86 g/mol, XLogP of 8.15, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-chloro-5-pentadecylbenzene-1,4-diol is sourced from PubChem (CID 15131760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).