4,6-dibromo-2-iodo-3-pentadecylphenol

C21H33Br2IO — CID 101416827

IUPAC4,6-dibromo-2-iodo-3-pentadecylphenol
SMILESCCCCCCCCCCCCCCCc1c(Br)cc(Br)c(O)c1I
InChIInChI=1S/C21H33Br2IO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-18(22)16-19(23)21(25)20(17)24/h16,25H,2-15H2,1H3
InChIKeyZJXBEVCJSCRXQQ-UHFFFAOYSA-N
MW588.21 g/mol
LogP9.16
Rot. Bonds14

About 4,6-dibromo-2-iodo-3-pentadecylphenol

4,6-dibromo-2-iodo-3-pentadecylphenol (PubChem CID 101416827) has the molecular formula C21H33Br2IO and a molecular weight of 588.21 g/mol. Its IUPAC name is 4,6-dibromo-2-iodo-3-pentadecylphenol.

Molecular Properties

Compound Name4,6-dibromo-2-iodo-3-pentadecylphenol
PubChem CID101416827
Molecular FormulaC21H33Br2IO
Molecular Weight588.21 g/mol
Exact Mass585.99
IUPAC Name4,6-dibromo-2-iodo-3-pentadecylphenol
SMILESCCCCCCCCCCCCCCCc1c(Br)cc(Br)c(O)c1I
InChIInChI=1S/C21H33Br2IO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-18(22)16-19(23)21(25)20(17)24/h16,25H,2-15H2,1H3
InChIKeyZJXBEVCJSCRXQQ-UHFFFAOYSA-N
XLogP9.16
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.21
LogP ≤ 59.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4,6-dibromo-2-methyl-5-nonylbenzene-1,3-diol
CID 71394054
(5-bromo-2-hydroxy-3,4-dioctylphenyl) hydrogen carbonate
CID 87859981
2,6-dimethyl-4-octadecylphenol
CID 66619575
4-hexatriacontyl-2,6-dimethylphenol
CID 71335537
2,3-dihexylbenzene-1,4-diol
CID 69329716
1,4-dibromo-2-hexyl-5-pentylbenzene
CID 146208294
2,6-dibromo-4-octylphenol;2-(2-hydroxyethylamino)ethanol
CID 70600493
2-decyl-5-nonylbenzene-1,3-diol
CID 174774661
2,3-dihydroxy-4-iodo-5,6-dipentylbenzoic acid
CID 87859238
4-bromo-3-methyl-2-pentylaniline
CID 70568327
2,3,5-tri(nonyl)benzene-1,4-diol
CID 139946381
2,3,5-triheptylbenzene-1,4-diol
CID 139946372

Frequently Asked Questions

What is the IUPAC name of 4,6-dibromo-2-iodo-3-pentadecylphenol?
The IUPAC name of 4,6-dibromo-2-iodo-3-pentadecylphenol (CID 101416827) is 4,6-dibromo-2-iodo-3-pentadecylphenol.
What is the SMILES notation for 4,6-dibromo-2-iodo-3-pentadecylphenol?
The canonical SMILES for 4,6-dibromo-2-iodo-3-pentadecylphenol is CCCCCCCCCCCCCCCc1c(Br)cc(Br)c(O)c1I.
What is the InChIKey of 4,6-dibromo-2-iodo-3-pentadecylphenol?
The InChIKey is ZJXBEVCJSCRXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33Br2IO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-18(22)16-19(23)21(25)20(17)24/h16,25H,2-15H2,1H3.
What are the key properties of 4,6-dibromo-2-iodo-3-pentadecylphenol?
4,6-dibromo-2-iodo-3-pentadecylphenol has a molecular weight of 588.21 g/mol, XLogP of 9.16, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dibromo-2-iodo-3-pentadecylphenol is sourced from PubChem (CID 101416827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).