2,6-dichloro-4-[(3,5-dichloro-4-hydroxyphenyl)-bis(4-hydroxyphenyl)methyl]phenol

C25H16Cl4O4 — CID 159764746

IUPAC2,6-dichloro-4-[(3,5-dichloro-4-hydroxyphenyl)-bis(4-hydroxyphenyl)methyl]phenol
SMILESOc1ccc(C(c2ccc(O)cc2)(c2cc(Cl)c(O)c(Cl)c2)c2cc(Cl)c(O)c(Cl)c2)cc1
InChIInChI=1S/C25H16Cl4O4/c26-19-9-15(10-20(27)23(19)32)25(13-1-5-17(30)6-2-13,14-3-7-18(31)8-4-14)16-11-21(28)24(33)22(29)12-16/h1-12,30-33H
InChIKeyNFIUYEQXIKMXEM-UHFFFAOYSA-N
MW522.21 g/mol
LogP7.51
Rot. Bonds4

About 2,6-dichloro-4-[(3,5-dichloro-4-hydroxyphenyl)-bis(4-hydroxyphenyl)methyl]phenol

2,6-dichloro-4-[(3,5-dichloro-4-hydroxyphenyl)-bis(4-hydroxyphenyl)methyl]phenol (PubChem CID 159764746) has the molecular formula C25H16Cl4O4 and a molecular weight of 522.21 g/mol. Its IUPAC name is 2,6-dichloro-4-[(3,5-dichloro-4-hydroxyphenyl)-bis(4-hydroxyphenyl)methyl]phenol.

Molecular Properties

Compound Name2,6-dichloro-4-[(3,5-dichloro-4-hydroxyphenyl)-bis(4-hydroxyphenyl)methyl]phenol
PubChem CID159764746
Molecular FormulaC25H16Cl4O4
Molecular Weight522.21 g/mol
Exact Mass519.98
IUPAC Name2,6-dichloro-4-[(3,5-dichloro-4-hydroxyphenyl)-bis(4-hydroxyphenyl)methyl]phenol
SMILESOc1ccc(C(c2ccc(O)cc2)(c2cc(Cl)c(O)c(Cl)c2)c2cc(Cl)c(O)c(Cl)c2)cc1
InChIInChI=1S/C25H16Cl4O4/c26-19-9-15(10-20(27)23(19)32)25(13-1-5-17(30)6-2-13,14-3-7-18(31)8-4-14)16-11-21(28)24(33)22(29)12-16/h1-12,30-33H
InChIKeyNFIUYEQXIKMXEM-UHFFFAOYSA-N
XLogP7.51
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.21
LogP ≤ 57.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-[(3,5-dichloro-4-hydroxyphenyl)-bis(4-hydroxyphenyl)methyl]phenol?
The IUPAC name of 2,6-dichloro-4-[(3,5-dichloro-4-hydroxyphenyl)-bis(4-hydroxyphenyl)methyl]phenol (CID 159764746) is 2,6-dichloro-4-[(3,5-dichloro-4-hydroxyphenyl)-bis(4-hydroxyphenyl)methyl]phenol.
What is the SMILES notation for 2,6-dichloro-4-[(3,5-dichloro-4-hydroxyphenyl)-bis(4-hydroxyphenyl)methyl]phenol?
The canonical SMILES for 2,6-dichloro-4-[(3,5-dichloro-4-hydroxyphenyl)-bis(4-hydroxyphenyl)methyl]phenol is Oc1ccc(C(c2ccc(O)cc2)(c2cc(Cl)c(O)c(Cl)c2)c2cc(Cl)c(O)c(Cl)c2)cc1.
What is the InChIKey of 2,6-dichloro-4-[(3,5-dichloro-4-hydroxyphenyl)-bis(4-hydroxyphenyl)methyl]phenol?
The InChIKey is NFIUYEQXIKMXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16Cl4O4/c26-19-9-15(10-20(27)23(19)32)25(13-1-5-17(30)6-2-13,14-3-7-18(31)8-4-14)16-11-21(28)24(33)22(29)12-16/h1-12,30-33H.
What are the key properties of 2,6-dichloro-4-[(3,5-dichloro-4-hydroxyphenyl)-bis(4-hydroxyphenyl)methyl]phenol?
2,6-dichloro-4-[(3,5-dichloro-4-hydroxyphenyl)-bis(4-hydroxyphenyl)methyl]phenol has a molecular weight of 522.21 g/mol, XLogP of 7.51, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-[(3,5-dichloro-4-hydroxyphenyl)-bis(4-hydroxyphenyl)methyl]phenol is sourced from PubChem (CID 159764746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).