4-chloro-2-[[5-chloro-3-[[5-chloro-3-(chloromethyl)-2-hydroxyphenyl]methyl]-2-hydroxyphenyl]methyl]-6-ethylphenol

C23H20Cl4O3 — CID 131971930

IUPAC4-chloro-2-[[5-chloro-3-[[5-chloro-3-(chloromethyl)-2-hydroxyphenyl]methyl]-2-hydroxyphenyl]methyl]-6-ethylphenol
SMILESCCc1cc(Cl)cc(Cc2cc(Cl)cc(Cc3cc(Cl)cc(CCl)c3O)c2O)c1O
InChIInChI=1S/C23H20Cl4O3/c1-2-12-5-18(25)6-13(21(12)28)3-14-7-19(26)8-15(22(14)29)4-16-9-20(27)10-17(11-24)23(16)30/h5-10,28-30H,2-4,11H2,1H3
InChIKeyOIOVWYRSMUSKHN-UHFFFAOYSA-N
MW486.22 g/mol
LogP7.25
Rot. Bonds6

About 4-chloro-2-[[5-chloro-3-[[5-chloro-3-(chloromethyl)-2-hydroxyphenyl]methyl]-2-hydroxyphenyl]methyl]-6-ethylphenol

4-chloro-2-[[5-chloro-3-[[5-chloro-3-(chloromethyl)-2-hydroxyphenyl]methyl]-2-hydroxyphenyl]methyl]-6-ethylphenol (PubChem CID 131971930) has the molecular formula C23H20Cl4O3 and a molecular weight of 486.22 g/mol. Its IUPAC name is 4-chloro-2-[[5-chloro-3-[[5-chloro-3-(chloromethyl)-2-hydroxyphenyl]methyl]-2-hydroxyphenyl]methyl]-6-ethylphenol.

Molecular Properties

Compound Name4-chloro-2-[[5-chloro-3-[[5-chloro-3-(chloromethyl)-2-hydroxyphenyl]methyl]-2-hydroxyphenyl]methyl]-6-ethylphenol
PubChem CID131971930
Molecular FormulaC23H20Cl4O3
Molecular Weight486.22 g/mol
Exact Mass484.02
IUPAC Name4-chloro-2-[[5-chloro-3-[[5-chloro-3-(chloromethyl)-2-hydroxyphenyl]methyl]-2-hydroxyphenyl]methyl]-6-ethylphenol
SMILESCCc1cc(Cl)cc(Cc2cc(Cl)cc(Cc3cc(Cl)cc(CCl)c3O)c2O)c1O
InChIInChI=1S/C23H20Cl4O3/c1-2-12-5-18(25)6-13(21(12)28)3-14-7-19(26)8-15(22(14)29)4-16-9-20(27)10-17(11-24)23(16)30/h5-10,28-30H,2-4,11H2,1H3
InChIKeyOIOVWYRSMUSKHN-UHFFFAOYSA-N
XLogP7.25
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.22
LogP ≤ 57.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[5-chloro-3-[[5-chloro-3-(chloromethyl)-2-hydroxyphenyl]methyl]-2-hydroxyphenyl]methyl]-6-ethylphenol?
The IUPAC name of 4-chloro-2-[[5-chloro-3-[[5-chloro-3-(chloromethyl)-2-hydroxyphenyl]methyl]-2-hydroxyphenyl]methyl]-6-ethylphenol (CID 131971930) is 4-chloro-2-[[5-chloro-3-[[5-chloro-3-(chloromethyl)-2-hydroxyphenyl]methyl]-2-hydroxyphenyl]methyl]-6-ethylphenol.
What is the SMILES notation for 4-chloro-2-[[5-chloro-3-[[5-chloro-3-(chloromethyl)-2-hydroxyphenyl]methyl]-2-hydroxyphenyl]methyl]-6-ethylphenol?
The canonical SMILES for 4-chloro-2-[[5-chloro-3-[[5-chloro-3-(chloromethyl)-2-hydroxyphenyl]methyl]-2-hydroxyphenyl]methyl]-6-ethylphenol is CCc1cc(Cl)cc(Cc2cc(Cl)cc(Cc3cc(Cl)cc(CCl)c3O)c2O)c1O.
What is the InChIKey of 4-chloro-2-[[5-chloro-3-[[5-chloro-3-(chloromethyl)-2-hydroxyphenyl]methyl]-2-hydroxyphenyl]methyl]-6-ethylphenol?
The InChIKey is OIOVWYRSMUSKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl4O3/c1-2-12-5-18(25)6-13(21(12)28)3-14-7-19(26)8-15(22(14)29)4-16-9-20(27)10-17(11-24)23(16)30/h5-10,28-30H,2-4,11H2,1H3.
What are the key properties of 4-chloro-2-[[5-chloro-3-[[5-chloro-3-(chloromethyl)-2-hydroxyphenyl]methyl]-2-hydroxyphenyl]methyl]-6-ethylphenol?
4-chloro-2-[[5-chloro-3-[[5-chloro-3-(chloromethyl)-2-hydroxyphenyl]methyl]-2-hydroxyphenyl]methyl]-6-ethylphenol has a molecular weight of 486.22 g/mol, XLogP of 7.25, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[5-chloro-3-[[5-chloro-3-(chloromethyl)-2-hydroxyphenyl]methyl]-2-hydroxyphenyl]methyl]-6-ethylphenol is sourced from PubChem (CID 131971930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).