3-[4-[3-[4-(difluoromethyl)-2-phenoxyphenoxy]-2-methylpropoxy]-2-ethylphenyl]propanoic acid

C28H30F2O5 — CID 143007439

IUPAC3-[4-[3-[4-(difluoromethyl)-2-phenoxyphenoxy]-2-methylpropoxy]-2-ethylphenyl]propanoic acid
SMILESCCc1cc(OCC(C)COc2ccc(C(F)F)cc2Oc2ccccc2)ccc1CCC(=O)O
InChIInChI=1S/C28H30F2O5/c1-3-20-15-24(12-9-21(20)11-14-27(31)32)33-17-19(2)18-34-25-13-10-22(28(29)30)16-26(25)35-23-7-5-4-6-8-23/h4-10,12-13,15-16,19,28H,3,11,14,17-18H2,1-2H3,(H,31,32)
InChIKeyLDYLLVWDEZCMPV-UHFFFAOYSA-N
MW484.54 g/mol
LogP7.09
Rot. Bonds13

About 3-[4-[3-[4-(difluoromethyl)-2-phenoxyphenoxy]-2-methylpropoxy]-2-ethylphenyl]propanoic acid

3-[4-[3-[4-(difluoromethyl)-2-phenoxyphenoxy]-2-methylpropoxy]-2-ethylphenyl]propanoic acid (PubChem CID 143007439) has the molecular formula C28H30F2O5 and a molecular weight of 484.54 g/mol. Its IUPAC name is 3-[4-[3-[4-(difluoromethyl)-2-phenoxyphenoxy]-2-methylpropoxy]-2-ethylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-[4-(difluoromethyl)-2-phenoxyphenoxy]-2-methylpropoxy]-2-ethylphenyl]propanoic acid
PubChem CID143007439
Molecular FormulaC28H30F2O5
Molecular Weight484.54 g/mol
Exact Mass484.21
IUPAC Name3-[4-[3-[4-(difluoromethyl)-2-phenoxyphenoxy]-2-methylpropoxy]-2-ethylphenyl]propanoic acid
SMILESCCc1cc(OCC(C)COc2ccc(C(F)F)cc2Oc2ccccc2)ccc1CCC(=O)O
InChIInChI=1S/C28H30F2O5/c1-3-20-15-24(12-9-21(20)11-14-27(31)32)33-17-19(2)18-34-25-13-10-22(28(29)30)16-26(25)35-23-7-5-4-6-8-23/h4-10,12-13,15-16,19,28H,3,11,14,17-18H2,1-2H3,(H,31,32)
InChIKeyLDYLLVWDEZCMPV-UHFFFAOYSA-N
XLogP7.09
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.54
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[4-[3-[4-(difluoromethyl)-2-phenoxyphenoxy]-2-methylpropoxy]-2-ethylphenyl]propanoic acid with MolForge

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Related Compounds

3-[4-[3-(4-chloro-2-phenoxyphenoxy)-2-methylpropoxy]-2-methylphenyl]propanoic acid
CID 58753663
3-[2-ethyl-4-(2-methylpropoxy)phenyl]propanoic acid
CID 82551979
3-[2-ethyl-4-[(2R)-4-(4-methyl-2-phenoxyphenoxy)butan-2-yl]oxyphenyl]propanoic acid
CID 58753990
3-[2-methyl-4-[(3R)-3-(2-phenoxy-4-propan-2-ylphenoxy)butoxy]phenyl]propanoic acid
CID 11784494
ethane;3-[2-methyl-4-[3-(2-phenoxy-4-propan-2-ylphenoxy)propylsulfanyl]phenyl]propanoic acid
CID 143007387
3-[4-[(2R)-4-(4-ethyl-2-phenoxyphenoxy)butan-2-yl]oxy-2-methylphenyl]propanoic acid
CID 58753729
3-[2-(carboxymethyl)-4-(difluoromethyl)phenyl]propanoic acid
CID 118808140
3-[4-[3-(4-chloro-2-phenoxyphenoxy)butoxy]-2-fluorophenyl]propanoic acid
CID 69424382
3-[4-[3-[(1R)-1-aminoethyl]-5-methylphenoxy]-2-ethylphenyl]propanoic acid
CID 69115015
3-[2-(2-fluoropropoxy)phenyl]propanoic acid
CID 84614665
3-[4-[(3R)-3-(4-ethyl-2-phenoxyphenoxy)butyl]sulfanyl-2-methylphenyl]propanoic acid
CID 58753855
3-[4-[3-[[[4-(difluoromethyl)-2-methylbenzoyl]amino]methyl]-5-fluorophenoxy]-2-ethylphenyl]propanoic acid
CID 143058784

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[4-(difluoromethyl)-2-phenoxyphenoxy]-2-methylpropoxy]-2-ethylphenyl]propanoic acid?
The IUPAC name of 3-[4-[3-[4-(difluoromethyl)-2-phenoxyphenoxy]-2-methylpropoxy]-2-ethylphenyl]propanoic acid (CID 143007439) is 3-[4-[3-[4-(difluoromethyl)-2-phenoxyphenoxy]-2-methylpropoxy]-2-ethylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[3-[4-(difluoromethyl)-2-phenoxyphenoxy]-2-methylpropoxy]-2-ethylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[3-[4-(difluoromethyl)-2-phenoxyphenoxy]-2-methylpropoxy]-2-ethylphenyl]propanoic acid is CCc1cc(OCC(C)COc2ccc(C(F)F)cc2Oc2ccccc2)ccc1CCC(=O)O.
What is the InChIKey of 3-[4-[3-[4-(difluoromethyl)-2-phenoxyphenoxy]-2-methylpropoxy]-2-ethylphenyl]propanoic acid?
The InChIKey is LDYLLVWDEZCMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2O5/c1-3-20-15-24(12-9-21(20)11-14-27(31)32)33-17-19(2)18-34-25-13-10-22(28(29)30)16-26(25)35-23-7-5-4-6-8-23/h4-10,12-13,15-16,19,28H,3,11,14,17-18H2,1-2H3,(H,31,32).
What are the key properties of 3-[4-[3-[4-(difluoromethyl)-2-phenoxyphenoxy]-2-methylpropoxy]-2-ethylphenyl]propanoic acid?
3-[4-[3-[4-(difluoromethyl)-2-phenoxyphenoxy]-2-methylpropoxy]-2-ethylphenyl]propanoic acid has a molecular weight of 484.54 g/mol, XLogP of 7.09, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[4-(difluoromethyl)-2-phenoxyphenoxy]-2-methylpropoxy]-2-ethylphenyl]propanoic acid is sourced from PubChem (CID 143007439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).