2-[4-[[1-(4-chloro-2-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid;3-[3,5-difluoro-4-[[1-(2-fluoro-4-methylphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid;2-[4-[[1-(2-fluoro-4-methylphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid

C69H60ClF14N3O9 — CID 118356602

IUPAC2-[4-[[1-(4-chloro-2-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid;3-[3,5-difluoro-4-[[1-(2-fluoro-4-methylphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid;2-[4-[[1-(2-fluoro-4-methylphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
SMILESCc1c(OCc2c(C(F)(F)F)ccn2-c2ccc(Cl)cc2F)ccc(C(C)C(=O)O)c1C.Cc1ccc(-n2ccc(C(F)(F)F)c2COc2c(F)cc(CCC(=O)O)cc2F)c(F)c1.Cc1ccc(-n2ccc(C(F)(F)F)c2COc2ccc(C(C)C(=O)O)c(C)c2C)c(F)c1
InChIInChI=1S/C24H23F4NO3.C23H20ClF4NO3.C22H17F6NO3/c1-13-5-7-20(19(25)11-13)29-10-9-18(24(26,27)28)21(29)12-32-22-8-6-17(14(2)15(22)3)16(4)23(30)31;1-12-13(2)21(7-5-16(12)14(3)22(30)31)32-11-20-17(23(26,27)28)8-9-29(20)19-6-4-15(24)10-18(19)25;1-12-2-4-18(15(23)8-12)29-7-6-14(22(26,27)28)19(29)11-32-21-16(24)9-13(10-17(21)25)3-5-20(30)31/h5-11,16H,12H2,1-4H3,(H,30,31);4-10,14H,11H2,1-3H3,(H,30,31);2,4,6-10H,3,5,11H2,1H3,(H,30,31)
InChIKeyVWNOQGXVWRBKAK-UHFFFAOYSA-N
MW1376.68 g/mol
LogP18.82
Rot. Bonds19

About 2-[4-[[1-(4-chloro-2-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid;3-[3,5-difluoro-4-[[1-(2-fluoro-4-methylphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid;2-[4-[[1-(2-fluoro-4-methylphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid

2-[4-[[1-(4-chloro-2-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid;3-[3,5-difluoro-4-[[1-(2-fluoro-4-methylphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid;2-[4-[[1-(2-fluoro-4-methylphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid (PubChem CID 118356602) has the molecular formula C69H60ClF14N3O9 and a molecular weight of 1376.68 g/mol. Its IUPAC name is 2-[4-[[1-(4-chloro-2-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid;3-[3,5-difluoro-4-[[1-(2-fluoro-4-methylphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid;2-[4-[[1-(2-fluoro-4-methylphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[[1-(4-chloro-2-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid;3-[3,5-difluoro-4-[[1-(2-fluoro-4-methylphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid;2-[4-[[1-(2-fluoro-4-methylphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
PubChem CID118356602
Molecular FormulaC69H60ClF14N3O9
Molecular Weight1376.68 g/mol
Exact Mass1375.38
IUPAC Name2-[4-[[1-(4-chloro-2-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid;3-[3,5-difluoro-4-[[1-(2-fluoro-4-methylphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid;2-[4-[[1-(2-fluoro-4-methylphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
SMILESCc1c(OCc2c(C(F)(F)F)ccn2-c2ccc(Cl)cc2F)ccc(C(C)C(=O)O)c1C.Cc1ccc(-n2ccc(C(F)(F)F)c2COc2c(F)cc(CCC(=O)O)cc2F)c(F)c1.Cc1ccc(-n2ccc(C(F)(F)F)c2COc2ccc(C(C)C(=O)O)c(C)c2C)c(F)c1
InChIInChI=1S/C24H23F4NO3.C23H20ClF4NO3.C22H17F6NO3/c1-13-5-7-20(19(25)11-13)29-10-9-18(24(26,27)28)21(29)12-32-22-8-6-17(14(2)15(22)3)16(4)23(30)31;1-12-13(2)21(7-5-16(12)14(3)22(30)31)32-11-20-17(23(26,27)28)8-9-29(20)19-6-4-15(24)10-18(19)25;1-12-2-4-18(15(23)8-12)29-7-6-14(22(26,27)28)19(29)11-32-21-16(24)9-13(10-17(21)25)3-5-20(30)31/h5-11,16H,12H2,1-4H3,(H,30,31);4-10,14H,11H2,1-3H3,(H,30,31);2,4,6-10H,3,5,11H2,1H3,(H,30,31)
InChIKeyVWNOQGXVWRBKAK-UHFFFAOYSA-N
XLogP18.82
TPSA154.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001376.68
LogP ≤ 518.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[4-[[1-(4-chloro-2-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid;3-[3,5-difluoro-4-[[1-(2-fluoro-4-methylphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid;2-[4-[[1-(2-fluoro-4-methylphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-(4-chloro-2-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid;3-[3,5-difluoro-4-[[1-(2-fluoro-4-methylphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid;2-[4-[[1-(2-fluoro-4-methylphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The IUPAC name of 2-[4-[[1-(4-chloro-2-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid;3-[3,5-difluoro-4-[[1-(2-fluoro-4-methylphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid;2-[4-[[1-(2-fluoro-4-methylphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid (CID 118356602) is 2-[4-[[1-(4-chloro-2-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid;3-[3,5-difluoro-4-[[1-(2-fluoro-4-methylphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid;2-[4-[[1-(2-fluoro-4-methylphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid.
What is the SMILES notation for 2-[4-[[1-(4-chloro-2-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid;3-[3,5-difluoro-4-[[1-(2-fluoro-4-methylphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid;2-[4-[[1-(2-fluoro-4-methylphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The canonical SMILES for 2-[4-[[1-(4-chloro-2-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid;3-[3,5-difluoro-4-[[1-(2-fluoro-4-methylphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid;2-[4-[[1-(2-fluoro-4-methylphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid is Cc1c(OCc2c(C(F)(F)F)ccn2-c2ccc(Cl)cc2F)ccc(C(C)C(=O)O)c1C.Cc1ccc(-n2ccc(C(F)(F)F)c2COc2c(F)cc(CCC(=O)O)cc2F)c(F)c1.Cc1ccc(-n2ccc(C(F)(F)F)c2COc2ccc(C(C)C(=O)O)c(C)c2C)c(F)c1.
What is the InChIKey of 2-[4-[[1-(4-chloro-2-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid;3-[3,5-difluoro-4-[[1-(2-fluoro-4-methylphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid;2-[4-[[1-(2-fluoro-4-methylphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The InChIKey is VWNOQGXVWRBKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F4NO3.C23H20ClF4NO3.C22H17F6NO3/c1-13-5-7-20(19(25)11-13)29-10-9-18(24(26,27)28)21(29)12-32-22-8-6-17(14(2)15(22)3)16(4)23(30)31;1-12-13(2)21(7-5-16(12)14(3)22(30)31)32-11-20-17(23(26,27)28)8-9-29(20)19-6-4-15(24)10-18(19)25;1-12-2-4-18(15(23)8-12)29-7-6-14(22(26,27)28)19(29)11-32-21-16(24)9-13(10-17(21)25)3-5-20(30)31/h5-11,16H,12H2,1-4H3,(H,30,31);4-10,14H,11H2,1-3H3,(H,30,31);2,4,6-10H,3,5,11H2,1H3,(H,30,31).
What are the key properties of 2-[4-[[1-(4-chloro-2-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid;3-[3,5-difluoro-4-[[1-(2-fluoro-4-methylphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid;2-[4-[[1-(2-fluoro-4-methylphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
2-[4-[[1-(4-chloro-2-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid;3-[3,5-difluoro-4-[[1-(2-fluoro-4-methylphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid;2-[4-[[1-(2-fluoro-4-methylphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid has a molecular weight of 1376.68 g/mol, XLogP of 18.82, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-(4-chloro-2-fluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid;3-[3,5-difluoro-4-[[1-(2-fluoro-4-methylphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid;2-[4-[[1-(2-fluoro-4-methylphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid is sourced from PubChem (CID 118356602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).