2,2-difluoro-3,4-dimethyl-3-[4-(2-methylbutan-2-yloxy)benzoyl]oxypentanoic acid

C19H26F2O5 — CID 164747049

IUPAC2,2-difluoro-3,4-dimethyl-3-[4-(2-methylbutan-2-yloxy)benzoyl]oxypentanoic acid
SMILESCCC(C)(C)Oc1ccc(C(=O)OC(C)(C(C)C)C(F)(F)C(=O)O)cc1
InChIInChI=1S/C19H26F2O5/c1-7-17(4,5)25-14-10-8-13(9-11-14)15(22)26-18(6,12(2)3)19(20,21)16(23)24/h8-12H,7H2,1-6H3,(H,23,24)
InChIKeyZXFNEMCWXMYWMW-UHFFFAOYSA-N
MW372.41 g/mol
LogP4.55
Rot. Bonds8

About 2,2-difluoro-3,4-dimethyl-3-[4-(2-methylbutan-2-yloxy)benzoyl]oxypentanoic acid

2,2-difluoro-3,4-dimethyl-3-[4-(2-methylbutan-2-yloxy)benzoyl]oxypentanoic acid (PubChem CID 164747049) has the molecular formula C19H26F2O5 and a molecular weight of 372.41 g/mol. Its IUPAC name is 2,2-difluoro-3,4-dimethyl-3-[4-(2-methylbutan-2-yloxy)benzoyl]oxypentanoic acid.

Molecular Properties

Compound Name2,2-difluoro-3,4-dimethyl-3-[4-(2-methylbutan-2-yloxy)benzoyl]oxypentanoic acid
PubChem CID164747049
Molecular FormulaC19H26F2O5
Molecular Weight372.41 g/mol
Exact Mass372.17
IUPAC Name2,2-difluoro-3,4-dimethyl-3-[4-(2-methylbutan-2-yloxy)benzoyl]oxypentanoic acid
SMILESCCC(C)(C)Oc1ccc(C(=O)OC(C)(C(C)C)C(F)(F)C(=O)O)cc1
InChIInChI=1S/C19H26F2O5/c1-7-17(4,5)25-14-10-8-13(9-11-14)15(22)26-18(6,12(2)3)19(20,21)16(23)24/h8-12H,7H2,1-6H3,(H,23,24)
InChIKeyZXFNEMCWXMYWMW-UHFFFAOYSA-N
XLogP4.55
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(2-methylbutan-2-yloxy)benzoate
CID 71046237
(4-phenylphenyl) 4-(2-methylbutan-2-yloxy)benzoate
CID 145451128
2-methylbutan-2-yl 4-(4,4,4-trifluorobutoxy)benzoate
CID 145345570
2-methylbutan-2-yl 4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methylbutan-2-yloxycarbonyl)phenyl]propan-2-yl]benzoate
CID 170068358
1-(2-methylbutan-2-yloxy)-4-prop-1-en-2-ylbenzene
CID 22336719
2-methyl-2-[4-(trifluoromethoxy)phenoxy]propanoic acid
CID 141051034
1-(2-methylbutan-2-yloxy)-4-propan-2-ylbenzene
CID 118631923
1-(2-methylbutan-2-yloxy)-4-[(2-methylpropan-2-yl)oxy]benzene
CID 167138182
ethane;1-fluoro-4-(2-methylbutan-2-yloxy)benzene
CID 144811052
tert-butyl 4-[(2S)-1-oxo-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoate
CID 125468725
4-(1-amino-2-methylpropan-2-yl)oxybenzoic acid
CID 117053492
1-methyl-4-(2-methylbutan-2-yloxy)benzene
CID 572689

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3,4-dimethyl-3-[4-(2-methylbutan-2-yloxy)benzoyl]oxypentanoic acid?
The IUPAC name of 2,2-difluoro-3,4-dimethyl-3-[4-(2-methylbutan-2-yloxy)benzoyl]oxypentanoic acid (CID 164747049) is 2,2-difluoro-3,4-dimethyl-3-[4-(2-methylbutan-2-yloxy)benzoyl]oxypentanoic acid.
What is the SMILES notation for 2,2-difluoro-3,4-dimethyl-3-[4-(2-methylbutan-2-yloxy)benzoyl]oxypentanoic acid?
The canonical SMILES for 2,2-difluoro-3,4-dimethyl-3-[4-(2-methylbutan-2-yloxy)benzoyl]oxypentanoic acid is CCC(C)(C)Oc1ccc(C(=O)OC(C)(C(C)C)C(F)(F)C(=O)O)cc1.
What is the InChIKey of 2,2-difluoro-3,4-dimethyl-3-[4-(2-methylbutan-2-yloxy)benzoyl]oxypentanoic acid?
The InChIKey is ZXFNEMCWXMYWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F2O5/c1-7-17(4,5)25-14-10-8-13(9-11-14)15(22)26-18(6,12(2)3)19(20,21)16(23)24/h8-12H,7H2,1-6H3,(H,23,24).
What are the key properties of 2,2-difluoro-3,4-dimethyl-3-[4-(2-methylbutan-2-yloxy)benzoyl]oxypentanoic acid?
2,2-difluoro-3,4-dimethyl-3-[4-(2-methylbutan-2-yloxy)benzoyl]oxypentanoic acid has a molecular weight of 372.41 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3,4-dimethyl-3-[4-(2-methylbutan-2-yloxy)benzoyl]oxypentanoic acid is sourced from PubChem (CID 164747049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).