3-methylpentyl 2-[4-(2,4-difluorophenyl)phenoxy]-2-methylpropanoate

C22H26F2O3 — CID 24843427

IUPAC3-methylpentyl 2-[4-(2,4-difluorophenyl)phenoxy]-2-methylpropanoate
SMILESCCC(C)CCOC(=O)C(C)(C)Oc1ccc(-c2ccc(F)cc2F)cc1
InChIInChI=1S/C22H26F2O3/c1-5-15(2)12-13-26-21(25)22(3,4)27-18-9-6-16(7-10-18)19-11-8-17(23)14-20(19)24/h6-11,14-15H,5,12-13H2,1-4H3
InChIKeyBWZZQAOEUYJPOT-UHFFFAOYSA-N
MW376.44 g/mol
LogP5.77
Rot. Bonds8

About 3-methylpentyl 2-[4-(2,4-difluorophenyl)phenoxy]-2-methylpropanoate

3-methylpentyl 2-[4-(2,4-difluorophenyl)phenoxy]-2-methylpropanoate (PubChem CID 24843427) has the molecular formula C22H26F2O3 and a molecular weight of 376.44 g/mol. Its IUPAC name is 3-methylpentyl 2-[4-(2,4-difluorophenyl)phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Name3-methylpentyl 2-[4-(2,4-difluorophenyl)phenoxy]-2-methylpropanoate
PubChem CID24843427
Molecular FormulaC22H26F2O3
Molecular Weight376.44 g/mol
Exact Mass376.19
IUPAC Name3-methylpentyl 2-[4-(2,4-difluorophenyl)phenoxy]-2-methylpropanoate
SMILESCCC(C)CCOC(=O)C(C)(C)Oc1ccc(-c2ccc(F)cc2F)cc1
InChIInChI=1S/C22H26F2O3/c1-5-15(2)12-13-26-21(25)22(3,4)27-18-9-6-16(7-10-18)19-11-8-17(23)14-20(19)24/h6-11,14-15H,5,12-13H2,1-4H3
InChIKeyBWZZQAOEUYJPOT-UHFFFAOYSA-N
XLogP5.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.44
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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LT175
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Diacryl
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CID 94384

Frequently Asked Questions

What is the IUPAC name of 3-methylpentyl 2-[4-(2,4-difluorophenyl)phenoxy]-2-methylpropanoate?
The IUPAC name of 3-methylpentyl 2-[4-(2,4-difluorophenyl)phenoxy]-2-methylpropanoate (CID 24843427) is 3-methylpentyl 2-[4-(2,4-difluorophenyl)phenoxy]-2-methylpropanoate.
What is the SMILES notation for 3-methylpentyl 2-[4-(2,4-difluorophenyl)phenoxy]-2-methylpropanoate?
The canonical SMILES for 3-methylpentyl 2-[4-(2,4-difluorophenyl)phenoxy]-2-methylpropanoate is CCC(C)CCOC(=O)C(C)(C)Oc1ccc(-c2ccc(F)cc2F)cc1.
What is the InChIKey of 3-methylpentyl 2-[4-(2,4-difluorophenyl)phenoxy]-2-methylpropanoate?
The InChIKey is BWZZQAOEUYJPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2O3/c1-5-15(2)12-13-26-21(25)22(3,4)27-18-9-6-16(7-10-18)19-11-8-17(23)14-20(19)24/h6-11,14-15H,5,12-13H2,1-4H3.
What are the key properties of 3-methylpentyl 2-[4-(2,4-difluorophenyl)phenoxy]-2-methylpropanoate?
3-methylpentyl 2-[4-(2,4-difluorophenyl)phenoxy]-2-methylpropanoate has a molecular weight of 376.44 g/mol, XLogP of 5.77, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpentyl 2-[4-(2,4-difluorophenyl)phenoxy]-2-methylpropanoate is sourced from PubChem (CID 24843427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).