3-[2-methyl-4-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid;3-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid

C45H40F6O6S2 — CID 158313027

IUPAC3-[2-methyl-4-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid;3-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid
SMILESCc1cc(OCc2ccc(-c3ccc(C(F)(F)F)cc3)s2)ccc1CCC(=O)O.Cc1cc(OCc2sc(-c3ccc(C(F)(F)F)cc3)cc2C)ccc1CCC(=O)O
InChIInChI=1S/C23H21F3O3S.C22H19F3O3S/c1-14-11-19(9-5-16(14)6-10-22(27)28)29-13-21-15(2)12-20(30-21)17-3-7-18(8-4-17)23(24,25)26;1-14-12-18(8-4-15(14)5-11-21(26)27)28-13-19-9-10-20(29-19)16-2-6-17(7-3-16)22(23,24)25/h3-5,7-9,11-12H,6,10,13H2,1-2H3,(H,27,28);2-4,6-10,12H,5,11,13H2,1H3,(H,26,27)
InChIKeyGNXGEJBVQXVGIF-UHFFFAOYSA-N
MW854.93 g/mol
LogP12.99
Rot. Bonds14

About 3-[2-methyl-4-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid;3-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid

3-[2-methyl-4-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid;3-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid (PubChem CID 158313027) has the molecular formula C45H40F6O6S2 and a molecular weight of 854.93 g/mol. Its IUPAC name is 3-[2-methyl-4-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid;3-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-methyl-4-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid;3-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid
PubChem CID158313027
Molecular FormulaC45H40F6O6S2
Molecular Weight854.93 g/mol
Exact Mass854.22
IUPAC Name3-[2-methyl-4-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid;3-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid
SMILESCc1cc(OCc2ccc(-c3ccc(C(F)(F)F)cc3)s2)ccc1CCC(=O)O.Cc1cc(OCc2sc(-c3ccc(C(F)(F)F)cc3)cc2C)ccc1CCC(=O)O
InChIInChI=1S/C23H21F3O3S.C22H19F3O3S/c1-14-11-19(9-5-16(14)6-10-22(27)28)29-13-21-15(2)12-20(30-21)17-3-7-18(8-4-17)23(24,25)26;1-14-12-18(8-4-15(14)5-11-21(26)27)28-13-19-9-10-20(29-19)16-2-6-17(7-3-16)22(23,24)25/h3-5,7-9,11-12H,6,10,13H2,1-2H3,(H,27,28);2-4,6-10,12H,5,11,13H2,1H3,(H,26,27)
InChIKeyGNXGEJBVQXVGIF-UHFFFAOYSA-N
XLogP12.99
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.93
LogP ≤ 512.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[2-methyl-4-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid;3-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid with MolForge

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Related Compounds

2-[2-methyl-4-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenoxy]acetic acid
CID 10113892
3-[2-methyl-4-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid
CID 10127726
4-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]butan-2-one
CID 20720988
3-[2-methyl-4-[2-[5-propyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid
CID 10217421
3-[4-[[3-tert-butyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methoxy]-2-methylphenyl]propanoic acid
CID 58733759
3-[2-methyl-4-[(2S)-2-[5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propoxy]phenyl]propanoic acid
CID 10174336
3-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]phenyl]propanoic acid
CID 10127507
methyl (3S)-3-[4-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoate
CID 59300676
3-[4-[[3-tert-butyl-5-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methoxy]-2-methylphenyl]propanoic acid
CID 58733851
3-[4-[1-[3-(2-hydroxyethyl)-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethylsulfanyl]-2-methylphenyl]propanoic acid
CID 10255194
3-(2-methyl-4-phenylmethoxyphenyl)propanoic acid
CID 59522903
3-[2-methyl-4-[1-[5-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid
CID 10289263

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-4-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid;3-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[2-methyl-4-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid;3-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid (CID 158313027) is 3-[2-methyl-4-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid;3-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-methyl-4-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid;3-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[2-methyl-4-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid;3-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid is Cc1cc(OCc2ccc(-c3ccc(C(F)(F)F)cc3)s2)ccc1CCC(=O)O.Cc1cc(OCc2sc(-c3ccc(C(F)(F)F)cc3)cc2C)ccc1CCC(=O)O.
What is the InChIKey of 3-[2-methyl-4-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid;3-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid?
The InChIKey is GNXGEJBVQXVGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3O3S.C22H19F3O3S/c1-14-11-19(9-5-16(14)6-10-22(27)28)29-13-21-15(2)12-20(30-21)17-3-7-18(8-4-17)23(24,25)26;1-14-12-18(8-4-15(14)5-11-21(26)27)28-13-19-9-10-20(29-19)16-2-6-17(7-3-16)22(23,24)25/h3-5,7-9,11-12H,6,10,13H2,1-2H3,(H,27,28);2-4,6-10,12H,5,11,13H2,1H3,(H,26,27).
What are the key properties of 3-[2-methyl-4-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid;3-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid?
3-[2-methyl-4-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid;3-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid has a molecular weight of 854.93 g/mol, XLogP of 12.99, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-4-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid;3-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 158313027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).