3-[4-[[2-(3-ethyl-4-methylphenyl)-5-fluoro-5-methylcyclohexen-1-yl]methoxy]-2,3-dimethylphenyl]propanoic acid

C28H35FO3 — CID 139480260

IUPAC3-[4-[[2-(3-ethyl-4-methylphenyl)-5-fluoro-5-methylcyclohexen-1-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
SMILESCCc1cc(C2=C(COc3ccc(CCC(=O)O)c(C)c3C)CC(C)(F)CC2)ccc1C
InChIInChI=1S/C28H35FO3/c1-6-21-15-23(8-7-18(21)2)25-13-14-28(5,29)16-24(25)17-32-26-11-9-22(10-12-27(30)31)19(3)20(26)4/h7-9,11,15H,6,10,12-14,16-17H2,1-5H3,(H,30,31)
InChIKeyBPVPAAWPKHVDFL-UHFFFAOYSA-N
MW438.58 g/mol
LogP6.94
Rot. Bonds8

About 3-[4-[[2-(3-ethyl-4-methylphenyl)-5-fluoro-5-methylcyclohexen-1-yl]methoxy]-2,3-dimethylphenyl]propanoic acid

3-[4-[[2-(3-ethyl-4-methylphenyl)-5-fluoro-5-methylcyclohexen-1-yl]methoxy]-2,3-dimethylphenyl]propanoic acid (PubChem CID 139480260) has the molecular formula C28H35FO3 and a molecular weight of 438.58 g/mol. Its IUPAC name is 3-[4-[[2-(3-ethyl-4-methylphenyl)-5-fluoro-5-methylcyclohexen-1-yl]methoxy]-2,3-dimethylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[2-(3-ethyl-4-methylphenyl)-5-fluoro-5-methylcyclohexen-1-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
PubChem CID139480260
Molecular FormulaC28H35FO3
Molecular Weight438.58 g/mol
Exact Mass438.26
IUPAC Name3-[4-[[2-(3-ethyl-4-methylphenyl)-5-fluoro-5-methylcyclohexen-1-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
SMILESCCc1cc(C2=C(COc3ccc(CCC(=O)O)c(C)c3C)CC(C)(F)CC2)ccc1C
InChIInChI=1S/C28H35FO3/c1-6-21-15-23(8-7-18(21)2)25-13-14-28(5,29)16-24(25)17-32-26-11-9-22(10-12-27(30)31)19(3)20(26)4/h7-9,11,15H,6,10,12-14,16-17H2,1-5H3,(H,30,31)
InChIKeyBPVPAAWPKHVDFL-UHFFFAOYSA-N
XLogP6.94
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.58
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[4-[[2-(3-ethyl-4-methylphenyl)-5-fluoro-5-methylcyclohexen-1-yl]methoxy]-2,3-dimethylphenyl]propanoic acid with MolForge

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Related Compounds

3-[4-[[5,5-difluoro-2-(4-fluorophenyl)cyclohexen-1-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 139479820
ethyl 3-[4-[[2-(4-ethylphenyl)cyclopenten-1-yl]methoxy]-2,3-dimethylphenyl]propanoate
CID 153340325
3-[5-fluoro-4-[[2-(3-fluoro-4-methylphenyl)cyclopenten-1-yl]methoxy]-2-methylphenyl]propanoic acid
CID 162702670
3-[4-[(5,5-difluoro-2-thiophen-2-ylcyclohexen-1-yl)methoxy]-3-methylphenyl]propanoic acid
CID 162702610
4-[2,3-dimethyl-4-[[2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]methoxy]phenyl]butan-2-one
CID 139480699
3-[4-[(5-fluoro-1-methoxycarbonyl-2,2-dimethyl-3H-indol-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid
CID 58566379
3-[4-[[2-(4-chloro-3-fluorophenyl)cyclopenten-1-yl]methoxy]-5-fluoro-2-methylphenyl]propanoic acid
CID 162702658
3-[5-fluoro-4-[[2-(4-fluorophenyl)cyclopenten-1-yl]methoxy]-2-methylphenyl]propanoic acid
CID 139480362
1-ethyl-2,3-dimethyl-4-[(2-phenylcyclohexen-1-yl)methoxy]benzene
CID 162702470
3-[4-[[2-(2,4-difluorophenyl)-4,4-difluorocyclopenten-1-yl]methoxy]-3-methylphenyl]propanoic acid
CID 162702631
3-[4-[(5-fluoro-2-methyl-1-benzofuran-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid
CID 90417855
3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-methylphenyl]propanoic acid
CID 156728572

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(3-ethyl-4-methylphenyl)-5-fluoro-5-methylcyclohexen-1-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The IUPAC name of 3-[4-[[2-(3-ethyl-4-methylphenyl)-5-fluoro-5-methylcyclohexen-1-yl]methoxy]-2,3-dimethylphenyl]propanoic acid (CID 139480260) is 3-[4-[[2-(3-ethyl-4-methylphenyl)-5-fluoro-5-methylcyclohexen-1-yl]methoxy]-2,3-dimethylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[2-(3-ethyl-4-methylphenyl)-5-fluoro-5-methylcyclohexen-1-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[[2-(3-ethyl-4-methylphenyl)-5-fluoro-5-methylcyclohexen-1-yl]methoxy]-2,3-dimethylphenyl]propanoic acid is CCc1cc(C2=C(COc3ccc(CCC(=O)O)c(C)c3C)CC(C)(F)CC2)ccc1C.
What is the InChIKey of 3-[4-[[2-(3-ethyl-4-methylphenyl)-5-fluoro-5-methylcyclohexen-1-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The InChIKey is BPVPAAWPKHVDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FO3/c1-6-21-15-23(8-7-18(21)2)25-13-14-28(5,29)16-24(25)17-32-26-11-9-22(10-12-27(30)31)19(3)20(26)4/h7-9,11,15H,6,10,12-14,16-17H2,1-5H3,(H,30,31).
What are the key properties of 3-[4-[[2-(3-ethyl-4-methylphenyl)-5-fluoro-5-methylcyclohexen-1-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
3-[4-[[2-(3-ethyl-4-methylphenyl)-5-fluoro-5-methylcyclohexen-1-yl]methoxy]-2,3-dimethylphenyl]propanoic acid has a molecular weight of 438.58 g/mol, XLogP of 6.94, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(3-ethyl-4-methylphenyl)-5-fluoro-5-methylcyclohexen-1-yl]methoxy]-2,3-dimethylphenyl]propanoic acid is sourced from PubChem (CID 139480260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).