4-chloro-6-[1-(5-chloro-2,4-dihydroxyphenyl)butyl]benzene-1,3-diol

C16H16Cl2O4 — CID 22925962

IUPAC4-chloro-6-[1-(5-chloro-2,4-dihydroxyphenyl)butyl]benzene-1,3-diol
SMILESCCCC(c1cc(Cl)c(O)cc1O)c1cc(Cl)c(O)cc1O
InChIInChI=1S/C16H16Cl2O4/c1-2-3-8(9-4-11(17)15(21)6-13(9)19)10-5-12(18)16(22)7-14(10)20/h4-8,19-22H,2-3H2,1H3
InChIKeyMLSHSISADKNNKZ-UHFFFAOYSA-N
MW343.21 g/mol
LogP4.75
Rot. Bonds4

About 4-chloro-6-[1-(5-chloro-2,4-dihydroxyphenyl)butyl]benzene-1,3-diol

4-chloro-6-[1-(5-chloro-2,4-dihydroxyphenyl)butyl]benzene-1,3-diol (PubChem CID 22925962) has the molecular formula C16H16Cl2O4 and a molecular weight of 343.21 g/mol. Its IUPAC name is 4-chloro-6-[1-(5-chloro-2,4-dihydroxyphenyl)butyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-chloro-6-[1-(5-chloro-2,4-dihydroxyphenyl)butyl]benzene-1,3-diol
PubChem CID22925962
Molecular FormulaC16H16Cl2O4
Molecular Weight343.21 g/mol
Exact Mass342.04
IUPAC Name4-chloro-6-[1-(5-chloro-2,4-dihydroxyphenyl)butyl]benzene-1,3-diol
SMILESCCCC(c1cc(Cl)c(O)cc1O)c1cc(Cl)c(O)cc1O
InChIInChI=1S/C16H16Cl2O4/c1-2-3-8(9-4-11(17)15(21)6-13(9)19)10-5-12(18)16(22)7-14(10)20/h4-8,19-22H,2-3H2,1H3
InChIKeyMLSHSISADKNNKZ-UHFFFAOYSA-N
XLogP4.75
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.21
LogP ≤ 54.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(2,5-dihydroxyphenyl)butyl]benzene-1,4-diol
CID 23019019
4-[1-[2,4-dihydroxy-5-[(4-hydroxyphenyl)methyl]phenyl]butyl]-6-[(4-hydroxyphenyl)methyl]benzene-1,3-diol
CID 139708055
2-chloro-5-tetradecan-5-ylbenzene-1,4-diol
CID 132521617
2-[1-(2-hydroxy-4-propylphenyl)butyl]-5-propylphenol
CID 139833142
4-[1-(4-hydroxy-2,5-dimethylphenyl)butyl]-2,5-dimethylphenol
CID 22947162
5-butyl-4-chloro-2-propan-2-ylphenol
CID 118092137
4-butan-2-yl-2-chloro-5-methylphenol
CID 71372422
4-[3-amino-1-(5-ethyl-2,4-dihydroxyphenyl)propyl]-6-ethylbenzene-1,3-diol
CID 71345290
4-butyl-6-chlorobenzene-1,3-diol
CID 23195020
2-(1-aminobutyl)-5-chlorophenol
CID 55271599
4-chloro-5-methyl-2-octan-2-ylphenol
CID 15788408
2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol
CID 162123967

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[1-(5-chloro-2,4-dihydroxyphenyl)butyl]benzene-1,3-diol?
The IUPAC name of 4-chloro-6-[1-(5-chloro-2,4-dihydroxyphenyl)butyl]benzene-1,3-diol (CID 22925962) is 4-chloro-6-[1-(5-chloro-2,4-dihydroxyphenyl)butyl]benzene-1,3-diol.
What is the SMILES notation for 4-chloro-6-[1-(5-chloro-2,4-dihydroxyphenyl)butyl]benzene-1,3-diol?
The canonical SMILES for 4-chloro-6-[1-(5-chloro-2,4-dihydroxyphenyl)butyl]benzene-1,3-diol is CCCC(c1cc(Cl)c(O)cc1O)c1cc(Cl)c(O)cc1O.
What is the InChIKey of 4-chloro-6-[1-(5-chloro-2,4-dihydroxyphenyl)butyl]benzene-1,3-diol?
The InChIKey is MLSHSISADKNNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2O4/c1-2-3-8(9-4-11(17)15(21)6-13(9)19)10-5-12(18)16(22)7-14(10)20/h4-8,19-22H,2-3H2,1H3.
What are the key properties of 4-chloro-6-[1-(5-chloro-2,4-dihydroxyphenyl)butyl]benzene-1,3-diol?
4-chloro-6-[1-(5-chloro-2,4-dihydroxyphenyl)butyl]benzene-1,3-diol has a molecular weight of 343.21 g/mol, XLogP of 4.75, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[1-(5-chloro-2,4-dihydroxyphenyl)butyl]benzene-1,3-diol is sourced from PubChem (CID 22925962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).