3,5-dichloro-4-[3-(2,4,6-trichlorophenoxy)propoxy]phenol

C15H11Cl5O3 — CID 54396483

IUPAC3,5-dichloro-4-[3-(2,4,6-trichlorophenoxy)propoxy]phenol
SMILESOc1cc(Cl)c(OCCCOc2c(Cl)cc(Cl)cc2Cl)c(Cl)c1
InChIInChI=1S/C15H11Cl5O3/c16-8-4-10(17)14(11(18)5-8)22-2-1-3-23-15-12(19)6-9(21)7-13(15)20/h4-7,21H,1-3H2
InChIKeyVKIBUHGLBHJEDC-UHFFFAOYSA-N
MW416.52 g/mol
LogP6.51
Rot. Bonds6

About 3,5-dichloro-4-[3-(2,4,6-trichlorophenoxy)propoxy]phenol

3,5-dichloro-4-[3-(2,4,6-trichlorophenoxy)propoxy]phenol (PubChem CID 54396483) has the molecular formula C15H11Cl5O3 and a molecular weight of 416.52 g/mol. Its IUPAC name is 3,5-dichloro-4-[3-(2,4,6-trichlorophenoxy)propoxy]phenol.

Molecular Properties

Compound Name3,5-dichloro-4-[3-(2,4,6-trichlorophenoxy)propoxy]phenol
PubChem CID54396483
Molecular FormulaC15H11Cl5O3
Molecular Weight416.52 g/mol
Exact Mass413.92
IUPAC Name3,5-dichloro-4-[3-(2,4,6-trichlorophenoxy)propoxy]phenol
SMILESOc1cc(Cl)c(OCCCOc2c(Cl)cc(Cl)cc2Cl)c(Cl)c1
InChIInChI=1S/C15H11Cl5O3/c16-8-4-10(17)14(11(18)5-8)22-2-1-3-23-15-12(19)6-9(21)7-13(15)20/h4-7,21H,1-3H2
InChIKeyVKIBUHGLBHJEDC-UHFFFAOYSA-N
XLogP6.51
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.52
LogP ≤ 56.51
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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Related Compounds

4-butoxy-3,5-dichlorophenol
CID 91234331
5-(2,4,6-trichlorophenoxy)pentan-1-ol
CID 62229545
1,3,5-trichloro-2-(6-chlorohexoxy)benzene
CID 63500210
3-(2,4,6-trichlorophenoxy)propan-1-amine
CID 10060902
3,5-dichloro-4-[3-(4-ethylphenoxy)propoxy]phenol
CID 54186812
1,3,5-trichloro-2-octadecoxybenzene
CID 20520413
1,3,5-trichloro-2-tetradecoxybenzene
CID 6429977
3,5-dichloro-4-(3-pyridin-4-ylpropoxy)phenol
CID 18504590
3-(2,4,6-trichlorophenoxy)propyl prop-2-enoate
CID 68794724
5-(2,4,6-trichlorophenoxy)pentanethioamide
CID 54966446
3,5-dichloro-2-propoxyphenol
CID 82267104
3,5-dichloro-4-[4-(4-chlorophenyl)but-3-enoxy]phenol
CID 54299691

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-[3-(2,4,6-trichlorophenoxy)propoxy]phenol?
The IUPAC name of 3,5-dichloro-4-[3-(2,4,6-trichlorophenoxy)propoxy]phenol (CID 54396483) is 3,5-dichloro-4-[3-(2,4,6-trichlorophenoxy)propoxy]phenol.
What is the SMILES notation for 3,5-dichloro-4-[3-(2,4,6-trichlorophenoxy)propoxy]phenol?
The canonical SMILES for 3,5-dichloro-4-[3-(2,4,6-trichlorophenoxy)propoxy]phenol is Oc1cc(Cl)c(OCCCOc2c(Cl)cc(Cl)cc2Cl)c(Cl)c1.
What is the InChIKey of 3,5-dichloro-4-[3-(2,4,6-trichlorophenoxy)propoxy]phenol?
The InChIKey is VKIBUHGLBHJEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl5O3/c16-8-4-10(17)14(11(18)5-8)22-2-1-3-23-15-12(19)6-9(21)7-13(15)20/h4-7,21H,1-3H2.
What are the key properties of 3,5-dichloro-4-[3-(2,4,6-trichlorophenoxy)propoxy]phenol?
3,5-dichloro-4-[3-(2,4,6-trichlorophenoxy)propoxy]phenol has a molecular weight of 416.52 g/mol, XLogP of 6.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-[3-(2,4,6-trichlorophenoxy)propoxy]phenol is sourced from PubChem (CID 54396483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).