3-[4-[[2-(1,4-dimethylcyclohexa-2,4-dien-1-yl)-4-(trifluoromethyl)-1H-pyrrol-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid

C25H28F3NO3 — CID 156758434

IUPAC3-[4-[[2-(1,4-dimethylcyclohexa-2,4-dien-1-yl)-4-(trifluoromethyl)-1H-pyrrol-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
SMILESCC1=CCC(C)(c2[nH]cc(C(F)(F)F)c2COc2ccc(CCC(=O)O)c(C)c2C)C=C1
InChIInChI=1S/C25H28F3NO3/c1-15-9-11-24(4,12-10-15)23-19(20(13-29-23)25(26,27)28)14-32-21-7-5-18(6-8-22(30)31)16(2)17(21)3/h5,7,9-11,13,29H,6,8,12,14H2,1-4H3,(H,30,31)
InChIKeyORCCGNZSPMKRED-UHFFFAOYSA-N
MW447.50 g/mol
LogP6.41
Rot. Bonds7

About 3-[4-[[2-(1,4-dimethylcyclohexa-2,4-dien-1-yl)-4-(trifluoromethyl)-1H-pyrrol-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid

3-[4-[[2-(1,4-dimethylcyclohexa-2,4-dien-1-yl)-4-(trifluoromethyl)-1H-pyrrol-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid (PubChem CID 156758434) has the molecular formula C25H28F3NO3 and a molecular weight of 447.50 g/mol. Its IUPAC name is 3-[4-[[2-(1,4-dimethylcyclohexa-2,4-dien-1-yl)-4-(trifluoromethyl)-1H-pyrrol-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[2-(1,4-dimethylcyclohexa-2,4-dien-1-yl)-4-(trifluoromethyl)-1H-pyrrol-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
PubChem CID156758434
Molecular FormulaC25H28F3NO3
Molecular Weight447.50 g/mol
Exact Mass447.20
IUPAC Name3-[4-[[2-(1,4-dimethylcyclohexa-2,4-dien-1-yl)-4-(trifluoromethyl)-1H-pyrrol-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
SMILESCC1=CCC(C)(c2[nH]cc(C(F)(F)F)c2COc2ccc(CCC(=O)O)c(C)c2C)C=C1
InChIInChI=1S/C25H28F3NO3/c1-15-9-11-24(4,12-10-15)23-19(20(13-29-23)25(26,27)28)14-32-21-7-5-18(6-8-22(30)31)16(2)17(21)3/h5,7,9-11,13,29H,6,8,12,14H2,1-4H3,(H,30,31)
InChIKeyORCCGNZSPMKRED-UHFFFAOYSA-N
XLogP6.41
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.50
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2,3-dimethyl-4-[[5-methyl-2-phenyl-4-(trifluoromethyl)thiophen-3-yl]methoxy]phenyl]propanoic acid
CID 85471430
3-[4-[[4-(4-chlorophenyl)-2-(trifluoromethyl)thiophen-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 85471958
3-[4-[[4-(4-methoxyphenyl)-2-(trifluoromethyl)thiophen-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 85472087
3-[4-[[5-(4-chloro-1-fluorocyclohexa-2,4-dien-1-yl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 156758438
3-[4-[[3-(4-cyanophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 118184928
3-[4-[[5,5-difluoro-2-(4-fluorophenyl)cyclohexen-1-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 139479820
3-[4-[[3-(3-fluoro-4-methoxyphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 90418729
3-[4-[[3-(4-ethyl-2-fluorophenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 90418349
3-[4-[(5-fluoro-1-methoxycarbonyl-2,2-dimethyl-3H-indol-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid
CID 58566379
3-[4-[(5-fluoro-2-methyl-1-benzofuran-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid
CID 90417855
3-[4-[[2-(3-ethyl-4-methylphenyl)-5-fluoro-5-methylcyclohexen-1-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 139480260
3-[4-[[3-(4-ethylcyclohexa-1,3-dien-1-yl)-5-propan-2-yl-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 166657489

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(1,4-dimethylcyclohexa-2,4-dien-1-yl)-4-(trifluoromethyl)-1H-pyrrol-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The IUPAC name of 3-[4-[[2-(1,4-dimethylcyclohexa-2,4-dien-1-yl)-4-(trifluoromethyl)-1H-pyrrol-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid (CID 156758434) is 3-[4-[[2-(1,4-dimethylcyclohexa-2,4-dien-1-yl)-4-(trifluoromethyl)-1H-pyrrol-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[2-(1,4-dimethylcyclohexa-2,4-dien-1-yl)-4-(trifluoromethyl)-1H-pyrrol-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[[2-(1,4-dimethylcyclohexa-2,4-dien-1-yl)-4-(trifluoromethyl)-1H-pyrrol-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid is CC1=CCC(C)(c2[nH]cc(C(F)(F)F)c2COc2ccc(CCC(=O)O)c(C)c2C)C=C1.
What is the InChIKey of 3-[4-[[2-(1,4-dimethylcyclohexa-2,4-dien-1-yl)-4-(trifluoromethyl)-1H-pyrrol-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The InChIKey is ORCCGNZSPMKRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3NO3/c1-15-9-11-24(4,12-10-15)23-19(20(13-29-23)25(26,27)28)14-32-21-7-5-18(6-8-22(30)31)16(2)17(21)3/h5,7,9-11,13,29H,6,8,12,14H2,1-4H3,(H,30,31).
What are the key properties of 3-[4-[[2-(1,4-dimethylcyclohexa-2,4-dien-1-yl)-4-(trifluoromethyl)-1H-pyrrol-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
3-[4-[[2-(1,4-dimethylcyclohexa-2,4-dien-1-yl)-4-(trifluoromethyl)-1H-pyrrol-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid has a molecular weight of 447.50 g/mol, XLogP of 6.41, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(1,4-dimethylcyclohexa-2,4-dien-1-yl)-4-(trifluoromethyl)-1H-pyrrol-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid is sourced from PubChem (CID 156758434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).