4-[[2,6-dichloro-4-(1,1-difluoro-2-hydroxyprop-2-enoxy)phenyl]methyl]-2-propan-2-ylphenol

C19H18Cl2F2O3 — CID 162522654

IUPAC4-[[2,6-dichloro-4-(1,1-difluoro-2-hydroxyprop-2-enoxy)phenyl]methyl]-2-propan-2-ylphenol
SMILESC=C(O)C(F)(F)Oc1cc(Cl)c(Cc2ccc(O)c(C(C)C)c2)c(Cl)c1
InChIInChI=1S/C19H18Cl2F2O3/c1-10(2)14-6-12(4-5-18(14)25)7-15-16(20)8-13(9-17(15)21)26-19(22,23)11(3)24/h4-6,8-10,24-25H,3,7H2,1-2H3
InChIKeyJXGUSCGRBFLUFY-UHFFFAOYSA-N
MW403.25 g/mol
LogP6.46
Rot. Bonds6

About 4-[[2,6-dichloro-4-(1,1-difluoro-2-hydroxyprop-2-enoxy)phenyl]methyl]-2-propan-2-ylphenol

4-[[2,6-dichloro-4-(1,1-difluoro-2-hydroxyprop-2-enoxy)phenyl]methyl]-2-propan-2-ylphenol (PubChem CID 162522654) has the molecular formula C19H18Cl2F2O3 and a molecular weight of 403.25 g/mol. Its IUPAC name is 4-[[2,6-dichloro-4-(1,1-difluoro-2-hydroxyprop-2-enoxy)phenyl]methyl]-2-propan-2-ylphenol.

Molecular Properties

Compound Name4-[[2,6-dichloro-4-(1,1-difluoro-2-hydroxyprop-2-enoxy)phenyl]methyl]-2-propan-2-ylphenol
PubChem CID162522654
Molecular FormulaC19H18Cl2F2O3
Molecular Weight403.25 g/mol
Exact Mass402.06
IUPAC Name4-[[2,6-dichloro-4-(1,1-difluoro-2-hydroxyprop-2-enoxy)phenyl]methyl]-2-propan-2-ylphenol
SMILESC=C(O)C(F)(F)Oc1cc(Cl)c(Cc2ccc(O)c(C(C)C)c2)c(Cl)c1
InChIInChI=1S/C19H18Cl2F2O3/c1-10(2)14-6-12(4-5-18(14)25)7-15-16(20)8-13(9-17(15)21)26-19(22,23)11(3)24/h4-6,8-10,24-25H,3,7H2,1-2H3
InChIKeyJXGUSCGRBFLUFY-UHFFFAOYSA-N
XLogP6.46
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.25
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2,6-dichloro-4-(1,1-difluoro-2-hydroxyprop-2-enoxy)phenyl]methyl]-2-propan-2-ylphenol?
The IUPAC name of 4-[[2,6-dichloro-4-(1,1-difluoro-2-hydroxyprop-2-enoxy)phenyl]methyl]-2-propan-2-ylphenol (CID 162522654) is 4-[[2,6-dichloro-4-(1,1-difluoro-2-hydroxyprop-2-enoxy)phenyl]methyl]-2-propan-2-ylphenol.
What is the SMILES notation for 4-[[2,6-dichloro-4-(1,1-difluoro-2-hydroxyprop-2-enoxy)phenyl]methyl]-2-propan-2-ylphenol?
The canonical SMILES for 4-[[2,6-dichloro-4-(1,1-difluoro-2-hydroxyprop-2-enoxy)phenyl]methyl]-2-propan-2-ylphenol is C=C(O)C(F)(F)Oc1cc(Cl)c(Cc2ccc(O)c(C(C)C)c2)c(Cl)c1.
What is the InChIKey of 4-[[2,6-dichloro-4-(1,1-difluoro-2-hydroxyprop-2-enoxy)phenyl]methyl]-2-propan-2-ylphenol?
The InChIKey is JXGUSCGRBFLUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2F2O3/c1-10(2)14-6-12(4-5-18(14)25)7-15-16(20)8-13(9-17(15)21)26-19(22,23)11(3)24/h4-6,8-10,24-25H,3,7H2,1-2H3.
What are the key properties of 4-[[2,6-dichloro-4-(1,1-difluoro-2-hydroxyprop-2-enoxy)phenyl]methyl]-2-propan-2-ylphenol?
4-[[2,6-dichloro-4-(1,1-difluoro-2-hydroxyprop-2-enoxy)phenyl]methyl]-2-propan-2-ylphenol has a molecular weight of 403.25 g/mol, XLogP of 6.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,6-dichloro-4-(1,1-difluoro-2-hydroxyprop-2-enoxy)phenyl]methyl]-2-propan-2-ylphenol is sourced from PubChem (CID 162522654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).