3,5-dichloro-4-[4-(2,2-diethoxyethoxy)butoxy]phenol

C16H24Cl2O5 — CID 23282379

IUPAC3,5-dichloro-4-[4-(2,2-diethoxyethoxy)butoxy]phenol
SMILESCCOC(COCCCCOc1c(Cl)cc(O)cc1Cl)OCC
InChIInChI=1S/C16H24Cl2O5/c1-3-21-15(22-4-2)11-20-7-5-6-8-23-16-13(17)9-12(19)10-14(16)18/h9-10,15,19H,3-8,11H2,1-2H3
InChIKeyNCJCLBHFDGONLA-UHFFFAOYSA-N
MW367.27 g/mol
LogP4.27
Rot. Bonds12

About 3,5-dichloro-4-[4-(2,2-diethoxyethoxy)butoxy]phenol

3,5-dichloro-4-[4-(2,2-diethoxyethoxy)butoxy]phenol (PubChem CID 23282379) has the molecular formula C16H24Cl2O5 and a molecular weight of 367.27 g/mol. Its IUPAC name is 3,5-dichloro-4-[4-(2,2-diethoxyethoxy)butoxy]phenol.

Molecular Properties

Compound Name3,5-dichloro-4-[4-(2,2-diethoxyethoxy)butoxy]phenol
PubChem CID23282379
Molecular FormulaC16H24Cl2O5
Molecular Weight367.27 g/mol
Exact Mass366.10
IUPAC Name3,5-dichloro-4-[4-(2,2-diethoxyethoxy)butoxy]phenol
SMILESCCOC(COCCCCOc1c(Cl)cc(O)cc1Cl)OCC
InChIInChI=1S/C16H24Cl2O5/c1-3-21-15(22-4-2)11-20-7-5-6-8-23-16-13(17)9-12(19)10-14(16)18/h9-10,15,19H,3-8,11H2,1-2H3
InChIKeyNCJCLBHFDGONLA-UHFFFAOYSA-N
XLogP4.27
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.27
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-butoxy-3,5-dichlorophenol
CID 91234331
3,5-dichloro-4-[3-(2,4,6-trichlorophenoxy)propoxy]phenol
CID 54396483
1,3-dichloro-2-(2,2-diethoxyethoxy)benzene
CID 2781949
3,5-dichloro-4-[3-(4-ethylphenoxy)propoxy]phenol
CID 54186812
1-(2,2-diethoxyethoxy)-3-methoxypropane
CID 63629609
1,3-dichloro-2-(3,3-diethoxypropoxy)-5-nitrobenzene
CID 63629148
3,5-dichloro-4-ethoxyphenol;6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene
CID 67576565
[3-chloro-4-(2,2-diethoxyethoxy)-5-methoxyphenyl]methanol
CID 114459550
1,3,5-trichloro-2-octadecoxybenzene
CID 20520413
1,3,5-trichloro-2-tetradecoxybenzene
CID 6429977
1,4-bis[2-[2-[2-[2-(2,2-diethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2,5-diiodobenzene
CID 101344501
3-chloro-5-ethoxy-4-methoxyphenol
CID 121210329

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-[4-(2,2-diethoxyethoxy)butoxy]phenol?
The IUPAC name of 3,5-dichloro-4-[4-(2,2-diethoxyethoxy)butoxy]phenol (CID 23282379) is 3,5-dichloro-4-[4-(2,2-diethoxyethoxy)butoxy]phenol.
What is the SMILES notation for 3,5-dichloro-4-[4-(2,2-diethoxyethoxy)butoxy]phenol?
The canonical SMILES for 3,5-dichloro-4-[4-(2,2-diethoxyethoxy)butoxy]phenol is CCOC(COCCCCOc1c(Cl)cc(O)cc1Cl)OCC.
What is the InChIKey of 3,5-dichloro-4-[4-(2,2-diethoxyethoxy)butoxy]phenol?
The InChIKey is NCJCLBHFDGONLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24Cl2O5/c1-3-21-15(22-4-2)11-20-7-5-6-8-23-16-13(17)9-12(19)10-14(16)18/h9-10,15,19H,3-8,11H2,1-2H3.
What are the key properties of 3,5-dichloro-4-[4-(2,2-diethoxyethoxy)butoxy]phenol?
3,5-dichloro-4-[4-(2,2-diethoxyethoxy)butoxy]phenol has a molecular weight of 367.27 g/mol, XLogP of 4.27, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-[4-(2,2-diethoxyethoxy)butoxy]phenol is sourced from PubChem (CID 23282379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).