3-[4-[(5,5-difluoro-2-thiophen-2-ylcyclohexen-1-yl)methoxy]-3-methylphenyl]propanoic acid

C21H22F2O3S — CID 162702610

IUPAC3-[4-[(5,5-difluoro-2-thiophen-2-ylcyclohexen-1-yl)methoxy]-3-methylphenyl]propanoic acid
SMILESCc1cc(CCC(=O)O)ccc1OCC1=C(c2cccs2)CCC(F)(F)C1
InChIInChI=1S/C21H22F2O3S/c1-14-11-15(5-7-20(24)25)4-6-18(14)26-13-16-12-21(22,23)9-8-17(16)19-3-2-10-27-19/h2-4,6,10-11H,5,7-9,12-13H2,1H3,(H,24,25)
InChIKeySSWCJMMAAKTVJO-UHFFFAOYSA-N
MW392.47 g/mol
LogP5.73
Rot. Bonds7

About 3-[4-[(5,5-difluoro-2-thiophen-2-ylcyclohexen-1-yl)methoxy]-3-methylphenyl]propanoic acid

3-[4-[(5,5-difluoro-2-thiophen-2-ylcyclohexen-1-yl)methoxy]-3-methylphenyl]propanoic acid (PubChem CID 162702610) has the molecular formula C21H22F2O3S and a molecular weight of 392.47 g/mol. Its IUPAC name is 3-[4-[(5,5-difluoro-2-thiophen-2-ylcyclohexen-1-yl)methoxy]-3-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(5,5-difluoro-2-thiophen-2-ylcyclohexen-1-yl)methoxy]-3-methylphenyl]propanoic acid
PubChem CID162702610
Molecular FormulaC21H22F2O3S
Molecular Weight392.47 g/mol
Exact Mass392.13
IUPAC Name3-[4-[(5,5-difluoro-2-thiophen-2-ylcyclohexen-1-yl)methoxy]-3-methylphenyl]propanoic acid
SMILESCc1cc(CCC(=O)O)ccc1OCC1=C(c2cccs2)CCC(F)(F)C1
InChIInChI=1S/C21H22F2O3S/c1-14-11-15(5-7-20(24)25)4-6-18(14)26-13-16-12-21(22,23)9-8-17(16)19-3-2-10-27-19/h2-4,6,10-11H,5,7-9,12-13H2,1H3,(H,24,25)
InChIKeySSWCJMMAAKTVJO-UHFFFAOYSA-N
XLogP5.73
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.47
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[4-[(5,5-difluoro-2-thiophen-2-ylcyclohexen-1-yl)methoxy]-3-methylphenyl]propanoic acid with MolForge

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Related Compounds

3-[4-[[2-(2,4-difluorophenyl)-4,4-difluorocyclopenten-1-yl]methoxy]-3-methylphenyl]propanoic acid
CID 162702631
3-[4-[[5,5-difluoro-2-(4-fluorophenyl)cyclohexen-1-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 139479820
3-[4-[[5,5-difluoro-2-(1-methylpyrazol-4-yl)cyclohexen-1-yl]methoxy]-3,5-difluorophenyl]propanoic acid
CID 139480266
3-[4-[[2-[(3Z)-hexa-3,5-dienyl]cyclopenten-1-yl]methoxy]-3-methylphenyl]propanoic acid
CID 139480954
3-[4-[[2-(3-ethyl-4-methylphenyl)-5-fluoro-5-methylcyclohexen-1-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 139480260
3-(3-methyl-4-propan-2-yloxyphenyl)propanoic acid
CID 82051538
3-(3-methoxy-4-phenylmethoxyphenyl)propanoic acid
CID 2752415
3-[3,4-di(propan-2-yloxy)phenyl]propanoic acid
CID 82050366
3-[4-[[1-(4-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3-methylphenyl]propanoic acid
CID 86343964
3-[4-[(3-ethoxy-4-methylphenyl)methoxy]-3-fluorophenyl]propanoic acid
CID 23136391
3-[3-[(1-fluorocyclopropyl)methyl]phenyl]propanoic acid
CID 84725018
2-[4-[(4-fluorophenyl)methoxy]-3-methylphenyl]acetic acid
CID 82051629

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5,5-difluoro-2-thiophen-2-ylcyclohexen-1-yl)methoxy]-3-methylphenyl]propanoic acid?
The IUPAC name of 3-[4-[(5,5-difluoro-2-thiophen-2-ylcyclohexen-1-yl)methoxy]-3-methylphenyl]propanoic acid (CID 162702610) is 3-[4-[(5,5-difluoro-2-thiophen-2-ylcyclohexen-1-yl)methoxy]-3-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(5,5-difluoro-2-thiophen-2-ylcyclohexen-1-yl)methoxy]-3-methylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[(5,5-difluoro-2-thiophen-2-ylcyclohexen-1-yl)methoxy]-3-methylphenyl]propanoic acid is Cc1cc(CCC(=O)O)ccc1OCC1=C(c2cccs2)CCC(F)(F)C1.
What is the InChIKey of 3-[4-[(5,5-difluoro-2-thiophen-2-ylcyclohexen-1-yl)methoxy]-3-methylphenyl]propanoic acid?
The InChIKey is SSWCJMMAAKTVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2O3S/c1-14-11-15(5-7-20(24)25)4-6-18(14)26-13-16-12-21(22,23)9-8-17(16)19-3-2-10-27-19/h2-4,6,10-11H,5,7-9,12-13H2,1H3,(H,24,25).
What are the key properties of 3-[4-[(5,5-difluoro-2-thiophen-2-ylcyclohexen-1-yl)methoxy]-3-methylphenyl]propanoic acid?
3-[4-[(5,5-difluoro-2-thiophen-2-ylcyclohexen-1-yl)methoxy]-3-methylphenyl]propanoic acid has a molecular weight of 392.47 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5,5-difluoro-2-thiophen-2-ylcyclohexen-1-yl)methoxy]-3-methylphenyl]propanoic acid is sourced from PubChem (CID 162702610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).