2,6-dichloro-4-[1,4,4-tris(3,5-dichloro-4-hydroxyphenyl)butyl]phenol

C28H18Cl8O4 — CID 22725877

IUPAC2,6-dichloro-4-[1,4,4-tris(3,5-dichloro-4-hydroxyphenyl)butyl]phenol
SMILESOc1c(Cl)cc(C(CCC(c2cc(Cl)c(O)c(Cl)c2)c2cc(Cl)c(O)c(Cl)c2)c2cc(Cl)c(O)c(Cl)c2)cc1Cl
InChIInChI=1S/C28H18Cl8O4/c29-17-3-11(4-18(30)25(17)37)15(12-5-19(31)26(38)20(32)6-12)1-2-16(13-7-21(33)27(39)22(34)8-13)14-9-23(35)28(40)24(36)10-14/h3-10,15-16,37-40H,1-2H2
InChIKeySGMFTGBGYKSFDK-UHFFFAOYSA-N
MW702.07 g/mol
LogP11.48
Rot. Bonds7

About 2,6-dichloro-4-[1,4,4-tris(3,5-dichloro-4-hydroxyphenyl)butyl]phenol

2,6-dichloro-4-[1,4,4-tris(3,5-dichloro-4-hydroxyphenyl)butyl]phenol (PubChem CID 22725877) has the molecular formula C28H18Cl8O4 and a molecular weight of 702.07 g/mol. Its IUPAC name is 2,6-dichloro-4-[1,4,4-tris(3,5-dichloro-4-hydroxyphenyl)butyl]phenol.

Molecular Properties

Compound Name2,6-dichloro-4-[1,4,4-tris(3,5-dichloro-4-hydroxyphenyl)butyl]phenol
PubChem CID22725877
Molecular FormulaC28H18Cl8O4
Molecular Weight702.07 g/mol
Exact Mass697.87
IUPAC Name2,6-dichloro-4-[1,4,4-tris(3,5-dichloro-4-hydroxyphenyl)butyl]phenol
SMILESOc1c(Cl)cc(C(CCC(c2cc(Cl)c(O)c(Cl)c2)c2cc(Cl)c(O)c(Cl)c2)c2cc(Cl)c(O)c(Cl)c2)cc1Cl
InChIInChI=1S/C28H18Cl8O4/c29-17-3-11(4-18(30)25(17)37)15(12-5-19(31)26(38)20(32)6-12)1-2-16(13-7-21(33)27(39)22(34)8-13)14-9-23(35)28(40)24(36)10-14/h3-10,15-16,37-40H,1-2H2
InChIKeySGMFTGBGYKSFDK-UHFFFAOYSA-N
XLogP11.48
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.07
LogP ≤ 511.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2,6-dichloro-4-[(1R)-1,2-diaminoethyl]phenol;hydrochloride
CID 171224788
4-[(1R)-1-amino-2-fluoroethyl]-2,6-dichlorophenol;hydrochloride
CID 171224787
2,6-dichloro-4-[2-(3,5-dichloro-4-hydroxyphenyl)propyl]phenol
CID 23499672
4-[(1S)-1-aminopent-4-enyl]-2,6-dichlorophenol
CID 171224819
2,6-dichloro-4-(2,5-dimethylhexan-3-yl)phenol
CID 129237584
4-[(1R)-1-aminopent-4-enyl]-2,6-dichlorophenol;hydrochloride
CID 171205248
2,6-ditert-butyl-4-[1,4,4-tris(3,5-ditert-butyl-4-hydroxyphenyl)butyl]phenol
CID 22725890
2,6-dichloro-4-[2-(3,5-dichloro-4-hydroxyphenyl)ethyl]phenol
CID 22112154
2,4-bis(3,5-dichloro-4-hydroxyphenyl)-3,3-dimethylpentanedioic acid
CID 70600870
4-[(1R,2S)-1-amino-2-hydroxypropyl]-2,6-dichlorophenol
CID 131154403
4-[(1R)-1-aminoprop-2-enyl]-2,6-dichlorophenol;hydrochloride
CID 171205225
2,6-dichloro-4-(3-phenylbutylamino)phenol
CID 107679289

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-[1,4,4-tris(3,5-dichloro-4-hydroxyphenyl)butyl]phenol?
The IUPAC name of 2,6-dichloro-4-[1,4,4-tris(3,5-dichloro-4-hydroxyphenyl)butyl]phenol (CID 22725877) is 2,6-dichloro-4-[1,4,4-tris(3,5-dichloro-4-hydroxyphenyl)butyl]phenol.
What is the SMILES notation for 2,6-dichloro-4-[1,4,4-tris(3,5-dichloro-4-hydroxyphenyl)butyl]phenol?
The canonical SMILES for 2,6-dichloro-4-[1,4,4-tris(3,5-dichloro-4-hydroxyphenyl)butyl]phenol is Oc1c(Cl)cc(C(CCC(c2cc(Cl)c(O)c(Cl)c2)c2cc(Cl)c(O)c(Cl)c2)c2cc(Cl)c(O)c(Cl)c2)cc1Cl.
What is the InChIKey of 2,6-dichloro-4-[1,4,4-tris(3,5-dichloro-4-hydroxyphenyl)butyl]phenol?
The InChIKey is SGMFTGBGYKSFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18Cl8O4/c29-17-3-11(4-18(30)25(17)37)15(12-5-19(31)26(38)20(32)6-12)1-2-16(13-7-21(33)27(39)22(34)8-13)14-9-23(35)28(40)24(36)10-14/h3-10,15-16,37-40H,1-2H2.
What are the key properties of 2,6-dichloro-4-[1,4,4-tris(3,5-dichloro-4-hydroxyphenyl)butyl]phenol?
2,6-dichloro-4-[1,4,4-tris(3,5-dichloro-4-hydroxyphenyl)butyl]phenol has a molecular weight of 702.07 g/mol, XLogP of 11.48, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-[1,4,4-tris(3,5-dichloro-4-hydroxyphenyl)butyl]phenol is sourced from PubChem (CID 22725877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).