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

C27H20Cl4O4 — CID 12772656

IUPAC4-chloro-2-[[5-chloro-3-[(5-chloro-2-hydroxyphenyl)methyl]-2-hydroxyphenyl]methyl]-6-[(5-chloro-2-hydroxyphenyl)methyl]phenol
SMILESOc1ccc(Cl)cc1Cc1cc(Cl)cc(Cc2cc(Cl)cc(Cc3cc(Cl)ccc3O)c2O)c1O
InChIInChI=1S/C27H20Cl4O4/c28-20-1-3-24(32)14(8-20)5-16-10-22(30)12-18(26(16)34)7-19-13-23(31)11-17(27(19)35)6-15-9-21(29)2-4-25(15)33/h1-4,8-13,32-35H,5-7H2
InChIKeyXXBHWNIHRAMHBM-UHFFFAOYSA-N
MW550.27 g/mol
LogP7.89
Rot. Bonds6

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

4-chloro-2-[[5-chloro-3-[(5-chloro-2-hydroxyphenyl)methyl]-2-hydroxyphenyl]methyl]-6-[(5-chloro-2-hydroxyphenyl)methyl]phenol (PubChem CID 12772656) has the molecular formula C27H20Cl4O4 and a molecular weight of 550.27 g/mol. Its IUPAC name is 4-chloro-2-[[5-chloro-3-[(5-chloro-2-hydroxyphenyl)methyl]-2-hydroxyphenyl]methyl]-6-[(5-chloro-2-hydroxyphenyl)methyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[[5-chloro-3-[(5-chloro-2-hydroxyphenyl)methyl]-2-hydroxyphenyl]methyl]-6-[(5-chloro-2-hydroxyphenyl)methyl]phenol
PubChem CID12772656
Molecular FormulaC27H20Cl4O4
Molecular Weight550.27 g/mol
Exact Mass548.01
IUPAC Name4-chloro-2-[[5-chloro-3-[(5-chloro-2-hydroxyphenyl)methyl]-2-hydroxyphenyl]methyl]-6-[(5-chloro-2-hydroxyphenyl)methyl]phenol
SMILESOc1ccc(Cl)cc1Cc1cc(Cl)cc(Cc2cc(Cl)cc(Cc3cc(Cl)ccc3O)c2O)c1O
InChIInChI=1S/C27H20Cl4O4/c28-20-1-3-24(32)14(8-20)5-16-10-22(30)12-18(26(16)34)7-19-13-23(31)11-17(27(19)35)6-15-9-21(29)2-4-25(15)33/h1-4,8-13,32-35H,5-7H2
InChIKeyXXBHWNIHRAMHBM-UHFFFAOYSA-N
XLogP7.89
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.27
LogP ≤ 57.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]-6-nitrophenol
CID 12800487
4-chloro-2-[(3-chloro-5-hydroxyphenyl)methyl]phenol
CID 21288827
2-(bromomethyl)-4-chlorophenol
CID 67740326
4-chloro-2-(2-methylprop-2-enyl)phenol
CID 57370913
2,6-bis[(2-hydroxy-5-methylphenyl)methyl]-4-methylphenol;phosphane
CID 174155977
4-chloro-2-(isocyanomethyl)phenol
CID 83480800
(5-chloro-2-hydroxyphenyl)methyl-methanidylazanium
CID 58907459
4-chloro-2-[[5-chloro-3-[[5-chloro-3-(chloromethyl)-2-hydroxyphenyl]methyl]-2-hydroxyphenyl]methyl]-6-ethylphenol
CID 131971930
2-[[amino(methyl)amino]methyl]-4-chlorophenol
CID 130033260
4-[(5-chloro-2-hydroxyphenyl)methyl]-2-hydroxybenzoic acid
CID 175278741
4-chloro-2-[[3-[(5-chloro-2-hydroxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]phenol
CID 71536047
4-chloro-2-[[2-(2-hydroxyethylamino)ethylamino]methyl]phenol
CID 139241738

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[5-chloro-3-[(5-chloro-2-hydroxyphenyl)methyl]-2-hydroxyphenyl]methyl]-6-[(5-chloro-2-hydroxyphenyl)methyl]phenol?
The IUPAC name of 4-chloro-2-[[5-chloro-3-[(5-chloro-2-hydroxyphenyl)methyl]-2-hydroxyphenyl]methyl]-6-[(5-chloro-2-hydroxyphenyl)methyl]phenol (CID 12772656) is 4-chloro-2-[[5-chloro-3-[(5-chloro-2-hydroxyphenyl)methyl]-2-hydroxyphenyl]methyl]-6-[(5-chloro-2-hydroxyphenyl)methyl]phenol.
What is the SMILES notation for 4-chloro-2-[[5-chloro-3-[(5-chloro-2-hydroxyphenyl)methyl]-2-hydroxyphenyl]methyl]-6-[(5-chloro-2-hydroxyphenyl)methyl]phenol?
The canonical SMILES for 4-chloro-2-[[5-chloro-3-[(5-chloro-2-hydroxyphenyl)methyl]-2-hydroxyphenyl]methyl]-6-[(5-chloro-2-hydroxyphenyl)methyl]phenol is Oc1ccc(Cl)cc1Cc1cc(Cl)cc(Cc2cc(Cl)cc(Cc3cc(Cl)ccc3O)c2O)c1O.
What is the InChIKey of 4-chloro-2-[[5-chloro-3-[(5-chloro-2-hydroxyphenyl)methyl]-2-hydroxyphenyl]methyl]-6-[(5-chloro-2-hydroxyphenyl)methyl]phenol?
The InChIKey is XXBHWNIHRAMHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20Cl4O4/c28-20-1-3-24(32)14(8-20)5-16-10-22(30)12-18(26(16)34)7-19-13-23(31)11-17(27(19)35)6-15-9-21(29)2-4-25(15)33/h1-4,8-13,32-35H,5-7H2.
What are the key properties of 4-chloro-2-[[5-chloro-3-[(5-chloro-2-hydroxyphenyl)methyl]-2-hydroxyphenyl]methyl]-6-[(5-chloro-2-hydroxyphenyl)methyl]phenol?
4-chloro-2-[[5-chloro-3-[(5-chloro-2-hydroxyphenyl)methyl]-2-hydroxyphenyl]methyl]-6-[(5-chloro-2-hydroxyphenyl)methyl]phenol has a molecular weight of 550.27 g/mol, XLogP of 7.89, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[5-chloro-3-[(5-chloro-2-hydroxyphenyl)methyl]-2-hydroxyphenyl]methyl]-6-[(5-chloro-2-hydroxyphenyl)methyl]phenol is sourced from PubChem (CID 12772656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).