3-[4-[[2-(2,4-difluorophenyl)-4,4-difluorocyclopenten-1-yl]methoxy]-3-methylphenyl]propanoic acid

C22H20F4O3 — CID 162702631

IUPAC3-[4-[[2-(2,4-difluorophenyl)-4,4-difluorocyclopenten-1-yl]methoxy]-3-methylphenyl]propanoic acid
SMILESCc1cc(CCC(=O)O)ccc1OCC1=C(c2ccc(F)cc2F)CC(F)(F)C1
InChIInChI=1S/C22H20F4O3/c1-13-8-14(3-7-21(27)28)2-6-20(13)29-12-15-10-22(25,26)11-18(15)17-5-4-16(23)9-19(17)24/h2,4-6,8-9H,3,7,10-12H2,1H3,(H,27,28)
InChIKeyRFUAKWJTKYTOGM-UHFFFAOYSA-N
MW408.39 g/mol
LogP5.55
Rot. Bonds7

About 3-[4-[[2-(2,4-difluorophenyl)-4,4-difluorocyclopenten-1-yl]methoxy]-3-methylphenyl]propanoic acid

3-[4-[[2-(2,4-difluorophenyl)-4,4-difluorocyclopenten-1-yl]methoxy]-3-methylphenyl]propanoic acid (PubChem CID 162702631) has the molecular formula C22H20F4O3 and a molecular weight of 408.39 g/mol. Its IUPAC name is 3-[4-[[2-(2,4-difluorophenyl)-4,4-difluorocyclopenten-1-yl]methoxy]-3-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[2-(2,4-difluorophenyl)-4,4-difluorocyclopenten-1-yl]methoxy]-3-methylphenyl]propanoic acid
PubChem CID162702631
Molecular FormulaC22H20F4O3
Molecular Weight408.39 g/mol
Exact Mass408.13
IUPAC Name3-[4-[[2-(2,4-difluorophenyl)-4,4-difluorocyclopenten-1-yl]methoxy]-3-methylphenyl]propanoic acid
SMILESCc1cc(CCC(=O)O)ccc1OCC1=C(c2ccc(F)cc2F)CC(F)(F)C1
InChIInChI=1S/C22H20F4O3/c1-13-8-14(3-7-21(27)28)2-6-20(13)29-12-15-10-22(25,26)11-18(15)17-5-4-16(23)9-19(17)24/h2,4-6,8-9H,3,7,10-12H2,1H3,(H,27,28)
InChIKeyRFUAKWJTKYTOGM-UHFFFAOYSA-N
XLogP5.55
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.39
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[4-[[2-(2,4-difluorophenyl)-4,4-difluorocyclopenten-1-yl]methoxy]-3-methylphenyl]propanoic acid with MolForge

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Related Compounds

3-[4-[(5,5-difluoro-2-thiophen-2-ylcyclohexen-1-yl)methoxy]-3-methylphenyl]propanoic acid
CID 162702610
1-(2-ethenyl-4,4-difluorocyclopenten-1-yl)-2,4-difluorobenzene;3-(3-fluoro-4,5-dimethylphenyl)propanoic acid
CID 153340317
3-[4-[[5,5-difluoro-2-(4-fluorophenyl)cyclohexen-1-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 139479820
2-[4-[(4-fluorophenyl)methoxy]-3-methylphenyl]acetic acid
CID 82051629
3-[4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3-methylphenyl]propanoic acid
CID 86343964
3-(3-methyl-4-propan-2-yloxyphenyl)propanoic acid
CID 82051538
3-[4-[[2-[(3Z)-hexa-3,5-dienyl]cyclopenten-1-yl]methoxy]-3-methylphenyl]propanoic acid
CID 139480954
3-[4-[(3-ethoxy-4-methylphenyl)methoxy]-3-fluorophenyl]propanoic acid
CID 23136391
3-[4-[[2-(4-fluoro-2-methylphenoxy)phenyl]methoxy]phenyl]propanoic acid
CID 166453420
ethane;3-(4-fluorophenyl)propanoic acid
CID 142046245
3-[5-[(2,4-difluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]propanoic acid
CID 39384244
3-[5-fluoro-4-[[2-(4-fluorophenyl)cyclopenten-1-yl]methoxy]-2-methylphenyl]propanoic acid
CID 139480362

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(2,4-difluorophenyl)-4,4-difluorocyclopenten-1-yl]methoxy]-3-methylphenyl]propanoic acid?
The IUPAC name of 3-[4-[[2-(2,4-difluorophenyl)-4,4-difluorocyclopenten-1-yl]methoxy]-3-methylphenyl]propanoic acid (CID 162702631) is 3-[4-[[2-(2,4-difluorophenyl)-4,4-difluorocyclopenten-1-yl]methoxy]-3-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[2-(2,4-difluorophenyl)-4,4-difluorocyclopenten-1-yl]methoxy]-3-methylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[[2-(2,4-difluorophenyl)-4,4-difluorocyclopenten-1-yl]methoxy]-3-methylphenyl]propanoic acid is Cc1cc(CCC(=O)O)ccc1OCC1=C(c2ccc(F)cc2F)CC(F)(F)C1.
What is the InChIKey of 3-[4-[[2-(2,4-difluorophenyl)-4,4-difluorocyclopenten-1-yl]methoxy]-3-methylphenyl]propanoic acid?
The InChIKey is RFUAKWJTKYTOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F4O3/c1-13-8-14(3-7-21(27)28)2-6-20(13)29-12-15-10-22(25,26)11-18(15)17-5-4-16(23)9-19(17)24/h2,4-6,8-9H,3,7,10-12H2,1H3,(H,27,28).
What are the key properties of 3-[4-[[2-(2,4-difluorophenyl)-4,4-difluorocyclopenten-1-yl]methoxy]-3-methylphenyl]propanoic acid?
3-[4-[[2-(2,4-difluorophenyl)-4,4-difluorocyclopenten-1-yl]methoxy]-3-methylphenyl]propanoic acid has a molecular weight of 408.39 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(2,4-difluorophenyl)-4,4-difluorocyclopenten-1-yl]methoxy]-3-methylphenyl]propanoic acid is sourced from PubChem (CID 162702631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).