2-[4-[6-(cyclopentylmethyl)-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid;2-[4-(5-ethenyl-3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid;2-[4-[5-(morpholin-4-ylmethyl)-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid;2-[4-[3-oxo-5-(2,2,2-trifluoroethoxy)-1H-isoindol-2-yl]phenyl]propanoic acid;2-[4-[3-oxo-6-(2,2,2-trifluoroethoxy)-1H-isoindol-2-yl]phenyl]propanoic acid

C102H98F6N6O18 — CID 161379635

IUPAC2-[4-[6-(cyclopentylmethyl)-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid;2-[4-(5-ethenyl-3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid;2-[4-[5-(morpholin-4-ylmethyl)-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid;2-[4-[3-oxo-5-(2,2,2-trifluoroethoxy)-1H-isoindol-2-yl]phenyl]propanoic acid;2-[4-[3-oxo-6-(2,2,2-trifluoroethoxy)-1H-isoindol-2-yl]phenyl]propanoic acid
SMILESC=Cc1ccc2c(c1)C(=O)N(c1ccc(C(C)C(=O)O)cc1)C2.CC(C(=O)O)c1ccc(N2Cc3cc(CC4CCCC4)ccc3C2=O)cc1.CC(C(=O)O)c1ccc(N2Cc3cc(OCC(F)(F)F)ccc3C2=O)cc1.CC(C(=O)O)c1ccc(N2Cc3ccc(CN4CCOCC4)cc3C2=O)cc1.CC(C(=O)O)c1ccc(N2Cc3ccc(OCC(F)(F)F)cc3C2=O)cc1
InChIInChI=1S/C23H25NO3.C22H24N2O4.2C19H16F3NO4.C19H17NO3/c1-15(23(26)27)18-7-9-20(10-8-18)24-14-19-13-17(6-11-21(19)22(24)25)12-16-4-2-3-5-16;1-15(22(26)27)17-4-6-19(7-5-17)24-14-18-3-2-16(12-20(18)21(24)25)13-23-8-10-28-11-9-23;1-11(18(25)26)12-2-5-14(6-3-12)23-9-13-4-7-15(8-16(13)17(23)24)27-10-19(20,21)22;1-11(18(25)26)12-2-4-14(5-3-12)23-9-13-8-15(27-10-19(20,21)22)6-7-16(13)17(23)24;1-3-13-4-5-15-11-20(18(21)17(15)10-13)16-8-6-14(7-9-16)12(2)19(22)23/h6-11,13,15-16H,2-5,12,14H2,1H3,(H,26,27);2-7,12,15H,8-11,13-14H2,1H3,(H,26,27);2*2-8,11H,9-10H2,1H3,(H,25,26);3-10,12H,1,11H2,2H3,(H,22,23)
InChIKeyVRNZEEFNPTYUNQ-UHFFFAOYSA-N
MW1809.92 g/mol
LogP19.27
Rot. Bonds24

About 2-[4-[6-(cyclopentylmethyl)-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid;2-[4-(5-ethenyl-3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid;2-[4-[5-(morpholin-4-ylmethyl)-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid;2-[4-[3-oxo-5-(2,2,2-trifluoroethoxy)-1H-isoindol-2-yl]phenyl]propanoic acid;2-[4-[3-oxo-6-(2,2,2-trifluoroethoxy)-1H-isoindol-2-yl]phenyl]propanoic acid

2-[4-[6-(cyclopentylmethyl)-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid;2-[4-(5-ethenyl-3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid;2-[4-[5-(morpholin-4-ylmethyl)-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid;2-[4-[3-oxo-5-(2,2,2-trifluoroethoxy)-1H-isoindol-2-yl]phenyl]propanoic acid;2-[4-[3-oxo-6-(2,2,2-trifluoroethoxy)-1H-isoindol-2-yl]phenyl]propanoic acid (PubChem CID 161379635) has the molecular formula C102H98F6N6O18 and a molecular weight of 1809.92 g/mol. Its IUPAC name is 2-[4-[6-(cyclopentylmethyl)-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid;2-[4-(5-ethenyl-3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid;2-[4-[5-(morpholin-4-ylmethyl)-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid;2-[4-[3-oxo-5-(2,2,2-trifluoroethoxy)-1H-isoindol-2-yl]phenyl]propanoic acid;2-[4-[3-oxo-6-(2,2,2-trifluoroethoxy)-1H-isoindol-2-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[6-(cyclopentylmethyl)-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid;2-[4-(5-ethenyl-3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid;2-[4-[5-(morpholin-4-ylmethyl)-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid;2-[4-[3-oxo-5-(2,2,2-trifluoroethoxy)-1H-isoindol-2-yl]phenyl]propanoic acid;2-[4-[3-oxo-6-(2,2,2-trifluoroethoxy)-1H-isoindol-2-yl]phenyl]propanoic acid
PubChem CID161379635
Molecular FormulaC102H98F6N6O18
Molecular Weight1809.92 g/mol
Exact Mass1808.68
IUPAC Name2-[4-[6-(cyclopentylmethyl)-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid;2-[4-(5-ethenyl-3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid;2-[4-[5-(morpholin-4-ylmethyl)-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid;2-[4-[3-oxo-5-(2,2,2-trifluoroethoxy)-1H-isoindol-2-yl]phenyl]propanoic acid;2-[4-[3-oxo-6-(2,2,2-trifluoroethoxy)-1H-isoindol-2-yl]phenyl]propanoic acid
SMILESC=Cc1ccc2c(c1)C(=O)N(c1ccc(C(C)C(=O)O)cc1)C2.CC(C(=O)O)c1ccc(N2Cc3cc(CC4CCCC4)ccc3C2=O)cc1.CC(C(=O)O)c1ccc(N2Cc3cc(OCC(F)(F)F)ccc3C2=O)cc1.CC(C(=O)O)c1ccc(N2Cc3ccc(CN4CCOCC4)cc3C2=O)cc1.CC(C(=O)O)c1ccc(N2Cc3ccc(OCC(F)(F)F)cc3C2=O)cc1
InChIInChI=1S/C23H25NO3.C22H24N2O4.2C19H16F3NO4.C19H17NO3/c1-15(23(26)27)18-7-9-20(10-8-18)24-14-19-13-17(6-11-21(19)22(24)25)12-16-4-2-3-5-16;1-15(22(26)27)17-4-6-19(7-5-17)24-14-18-3-2-16(12-20(18)21(24)25)13-23-8-10-28-11-9-23;1-11(18(25)26)12-2-5-14(6-3-12)23-9-13-4-7-15(8-16(13)17(23)24)27-10-19(20,21)22;1-11(18(25)26)12-2-4-14(5-3-12)23-9-13-8-15(27-10-19(20,21)22)6-7-16(13)17(23)24;1-3-13-4-5-15-11-20(18(21)17(15)10-13)16-8-6-14(7-9-16)12(2)19(22)23/h6-11,13,15-16H,2-5,12,14H2,1H3,(H,26,27);2-7,12,15H,8-11,13-14H2,1H3,(H,26,27);2*2-8,11H,9-10H2,1H3,(H,25,26);3-10,12H,1,11H2,2H3,(H,22,23)
InChIKeyVRNZEEFNPTYUNQ-UHFFFAOYSA-N
XLogP19.27
TPSA318.98 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001809.92
LogP ≤ 519.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze 2-[4-[6-(cyclopentylmethyl)-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid;2-[4-(5-ethenyl-3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid;2-[4-[5-(morpholin-4-ylmethyl)-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid;2-[4-[3-oxo-5-(2,2,2-trifluoroethoxy)-1H-isoindol-2-yl]phenyl]propanoic acid;2-[4-[3-oxo-6-(2,2,2-trifluoroethoxy)-1H-isoindol-2-yl]phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-(cyclopentylmethyl)-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid;2-[4-(5-ethenyl-3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid;2-[4-[5-(morpholin-4-ylmethyl)-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid;2-[4-[3-oxo-5-(2,2,2-trifluoroethoxy)-1H-isoindol-2-yl]phenyl]propanoic acid;2-[4-[3-oxo-6-(2,2,2-trifluoroethoxy)-1H-isoindol-2-yl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[6-(cyclopentylmethyl)-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid;2-[4-(5-ethenyl-3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid;2-[4-[5-(morpholin-4-ylmethyl)-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid;2-[4-[3-oxo-5-(2,2,2-trifluoroethoxy)-1H-isoindol-2-yl]phenyl]propanoic acid;2-[4-[3-oxo-6-(2,2,2-trifluoroethoxy)-1H-isoindol-2-yl]phenyl]propanoic acid (CID 161379635) is 2-[4-[6-(cyclopentylmethyl)-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid;2-[4-(5-ethenyl-3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid;2-[4-[5-(morpholin-4-ylmethyl)-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid;2-[4-[3-oxo-5-(2,2,2-trifluoroethoxy)-1H-isoindol-2-yl]phenyl]propanoic acid;2-[4-[3-oxo-6-(2,2,2-trifluoroethoxy)-1H-isoindol-2-yl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[6-(cyclopentylmethyl)-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid;2-[4-(5-ethenyl-3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid;2-[4-[5-(morpholin-4-ylmethyl)-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid;2-[4-[3-oxo-5-(2,2,2-trifluoroethoxy)-1H-isoindol-2-yl]phenyl]propanoic acid;2-[4-[3-oxo-6-(2,2,2-trifluoroethoxy)-1H-isoindol-2-yl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[6-(cyclopentylmethyl)-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid;2-[4-(5-ethenyl-3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid;2-[4-[5-(morpholin-4-ylmethyl)-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid;2-[4-[3-oxo-5-(2,2,2-trifluoroethoxy)-1H-isoindol-2-yl]phenyl]propanoic acid;2-[4-[3-oxo-6-(2,2,2-trifluoroethoxy)-1H-isoindol-2-yl]phenyl]propanoic acid is C=Cc1ccc2c(c1)C(=O)N(c1ccc(C(C)C(=O)O)cc1)C2.CC(C(=O)O)c1ccc(N2Cc3cc(CC4CCCC4)ccc3C2=O)cc1.CC(C(=O)O)c1ccc(N2Cc3cc(OCC(F)(F)F)ccc3C2=O)cc1.CC(C(=O)O)c1ccc(N2Cc3ccc(CN4CCOCC4)cc3C2=O)cc1.CC(C(=O)O)c1ccc(N2Cc3ccc(OCC(F)(F)F)cc3C2=O)cc1.
What is the InChIKey of 2-[4-[6-(cyclopentylmethyl)-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid;2-[4-(5-ethenyl-3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid;2-[4-[5-(morpholin-4-ylmethyl)-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid;2-[4-[3-oxo-5-(2,2,2-trifluoroethoxy)-1H-isoindol-2-yl]phenyl]propanoic acid;2-[4-[3-oxo-6-(2,2,2-trifluoroethoxy)-1H-isoindol-2-yl]phenyl]propanoic acid?
The InChIKey is VRNZEEFNPTYUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO3.C22H24N2O4.2C19H16F3NO4.C19H17NO3/c1-15(23(26)27)18-7-9-20(10-8-18)24-14-19-13-17(6-11-21(19)22(24)25)12-16-4-2-3-5-16;1-15(22(26)27)17-4-6-19(7-5-17)24-14-18-3-2-16(12-20(18)21(24)25)13-23-8-10-28-11-9-23;1-11(18(25)26)12-2-5-14(6-3-12)23-9-13-4-7-15(8-16(13)17(23)24)27-10-19(20,21)22;1-11(18(25)26)12-2-4-14(5-3-12)23-9-13-8-15(27-10-19(20,21)22)6-7-16(13)17(23)24;1-3-13-4-5-15-11-20(18(21)17(15)10-13)16-8-6-14(7-9-16)12(2)19(22)23/h6-11,13,15-16H,2-5,12,14H2,1H3,(H,26,27);2-7,12,15H,8-11,13-14H2,1H3,(H,26,27);2*2-8,11H,9-10H2,1H3,(H,25,26);3-10,12H,1,11H2,2H3,(H,22,23).
What are the key properties of 2-[4-[6-(cyclopentylmethyl)-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid;2-[4-(5-ethenyl-3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid;2-[4-[5-(morpholin-4-ylmethyl)-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid;2-[4-[3-oxo-5-(2,2,2-trifluoroethoxy)-1H-isoindol-2-yl]phenyl]propanoic acid;2-[4-[3-oxo-6-(2,2,2-trifluoroethoxy)-1H-isoindol-2-yl]phenyl]propanoic acid?
2-[4-[6-(cyclopentylmethyl)-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid;2-[4-(5-ethenyl-3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid;2-[4-[5-(morpholin-4-ylmethyl)-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid;2-[4-[3-oxo-5-(2,2,2-trifluoroethoxy)-1H-isoindol-2-yl]phenyl]propanoic acid;2-[4-[3-oxo-6-(2,2,2-trifluoroethoxy)-1H-isoindol-2-yl]phenyl]propanoic acid has a molecular weight of 1809.92 g/mol, XLogP of 19.27, 24 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-(cyclopentylmethyl)-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid;2-[4-(5-ethenyl-3-oxo-1H-isoindol-2-yl)phenyl]propanoic acid;2-[4-[5-(morpholin-4-ylmethyl)-3-oxo-1H-isoindol-2-yl]phenyl]propanoic acid;2-[4-[3-oxo-5-(2,2,2-trifluoroethoxy)-1H-isoindol-2-yl]phenyl]propanoic acid;2-[4-[3-oxo-6-(2,2,2-trifluoroethoxy)-1H-isoindol-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 161379635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).