3-[2-chloro-4-[2-(3,4-dimethylphenyl)-1-(3-fluorophenyl)ethyl]phenoxy]propane-1,2-diol

C25H26ClFO3 — CID 67962055

IUPAC3-[2-chloro-4-[2-(3,4-dimethylphenyl)-1-(3-fluorophenyl)ethyl]phenoxy]propane-1,2-diol
SMILESCc1ccc(CC(c2cccc(F)c2)c2ccc(OCC(O)CO)c(Cl)c2)cc1C
InChIInChI=1S/C25H26ClFO3/c1-16-6-7-18(10-17(16)2)11-23(19-4-3-5-21(27)12-19)20-8-9-25(24(26)13-20)30-15-22(29)14-28/h3-10,12-13,22-23,28-29H,11,14-15H2,1-2H3
InChIKeyLDRRONKAFHBEMI-UHFFFAOYSA-N
MW428.93 g/mol
LogP5.20
Rot. Bonds8

About 3-[2-chloro-4-[2-(3,4-dimethylphenyl)-1-(3-fluorophenyl)ethyl]phenoxy]propane-1,2-diol

3-[2-chloro-4-[2-(3,4-dimethylphenyl)-1-(3-fluorophenyl)ethyl]phenoxy]propane-1,2-diol (PubChem CID 67962055) has the molecular formula C25H26ClFO3 and a molecular weight of 428.93 g/mol. Its IUPAC name is 3-[2-chloro-4-[2-(3,4-dimethylphenyl)-1-(3-fluorophenyl)ethyl]phenoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[2-chloro-4-[2-(3,4-dimethylphenyl)-1-(3-fluorophenyl)ethyl]phenoxy]propane-1,2-diol
PubChem CID67962055
Molecular FormulaC25H26ClFO3
Molecular Weight428.93 g/mol
Exact Mass428.16
IUPAC Name3-[2-chloro-4-[2-(3,4-dimethylphenyl)-1-(3-fluorophenyl)ethyl]phenoxy]propane-1,2-diol
SMILESCc1ccc(CC(c2cccc(F)c2)c2ccc(OCC(O)CO)c(Cl)c2)cc1C
InChIInChI=1S/C25H26ClFO3/c1-16-6-7-18(10-17(16)2)11-23(19-4-3-5-21(27)12-19)20-8-9-25(24(26)13-20)30-15-22(29)14-28/h3-10,12-13,22-23,28-29H,11,14-15H2,1-2H3
InChIKeyLDRRONKAFHBEMI-UHFFFAOYSA-N
XLogP5.20
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.93
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-[2-(3,4-dimethylphenyl)-1-(3-fluorophenyl)ethyl]phenoxy]propane-1,2-diol?
The IUPAC name of 3-[2-chloro-4-[2-(3,4-dimethylphenyl)-1-(3-fluorophenyl)ethyl]phenoxy]propane-1,2-diol (CID 67962055) is 3-[2-chloro-4-[2-(3,4-dimethylphenyl)-1-(3-fluorophenyl)ethyl]phenoxy]propane-1,2-diol.
What is the SMILES notation for 3-[2-chloro-4-[2-(3,4-dimethylphenyl)-1-(3-fluorophenyl)ethyl]phenoxy]propane-1,2-diol?
The canonical SMILES for 3-[2-chloro-4-[2-(3,4-dimethylphenyl)-1-(3-fluorophenyl)ethyl]phenoxy]propane-1,2-diol is Cc1ccc(CC(c2cccc(F)c2)c2ccc(OCC(O)CO)c(Cl)c2)cc1C.
What is the InChIKey of 3-[2-chloro-4-[2-(3,4-dimethylphenyl)-1-(3-fluorophenyl)ethyl]phenoxy]propane-1,2-diol?
The InChIKey is LDRRONKAFHBEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFO3/c1-16-6-7-18(10-17(16)2)11-23(19-4-3-5-21(27)12-19)20-8-9-25(24(26)13-20)30-15-22(29)14-28/h3-10,12-13,22-23,28-29H,11,14-15H2,1-2H3.
What are the key properties of 3-[2-chloro-4-[2-(3,4-dimethylphenyl)-1-(3-fluorophenyl)ethyl]phenoxy]propane-1,2-diol?
3-[2-chloro-4-[2-(3,4-dimethylphenyl)-1-(3-fluorophenyl)ethyl]phenoxy]propane-1,2-diol has a molecular weight of 428.93 g/mol, XLogP of 5.20, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-[2-(3,4-dimethylphenyl)-1-(3-fluorophenyl)ethyl]phenoxy]propane-1,2-diol is sourced from PubChem (CID 67962055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).