3-[4-[3-chloro-1-[4-(1-hydroxyhexyl)phenyl]pyrrolidin-2-yl]phenyl]propanoic acid;5-[3-[3-chloro-1-[4-(1-hydroxyhexyl)phenyl]pyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid;5-[3-[3-chloro-1-[4-(1-hydroxy-3-methylbutyl)phenyl]pyrrolidin-2-yl]propyl]furan-2-carboxylic acid;3-[3-[3-chloro-1-[4-(2-phenylacetyl)phenyl]pyrrolidin-2-yl]propyl]benzoic acid

C100H122Cl4N4O13S — CID 157269943

IUPAC3-[4-[3-chloro-1-[4-(1-hydroxyhexyl)phenyl]pyrrolidin-2-yl]phenyl]propanoic acid;5-[3-[3-chloro-1-[4-(1-hydroxyhexyl)phenyl]pyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid;5-[3-[3-chloro-1-[4-(1-hydroxy-3-methylbutyl)phenyl]pyrrolidin-2-yl]propyl]furan-2-carboxylic acid;3-[3-[3-chloro-1-[4-(2-phenylacetyl)phenyl]pyrrolidin-2-yl]propyl]benzoic acid
SMILESCC(C)CC(O)c1ccc(N2CCC(Cl)C2CCCc2ccc(C(=O)O)o2)cc1.CCCCCC(O)c1ccc(N2CCC(Cl)C2CCCc2ccc(C(=O)O)s2)cc1.CCCCCC(O)c1ccc(N2CCC(Cl)C2c2ccc(CCC(=O)O)cc2)cc1.O=C(O)c1cccc(CCCC2C(Cl)CCN2c2ccc(C(=O)Cc3ccccc3)cc2)c1
InChIInChI=1S/C28H28ClNO3.C25H32ClNO3.C24H32ClNO3S.C23H30ClNO4/c29-25-16-17-30(26(25)11-5-9-20-8-4-10-23(18-20)28(32)33)24-14-12-22(13-15-24)27(31)19-21-6-2-1-3-7-21;1-2-3-4-5-23(28)19-11-13-21(14-12-19)27-17-16-22(26)25(27)20-9-6-18(7-10-20)8-15-24(29)30;1-2-3-4-8-22(27)17-9-11-18(12-10-17)26-16-15-20(25)21(26)7-5-6-19-13-14-23(30-19)24(28)29;1-15(2)14-21(26)16-6-8-17(9-7-16)25-13-12-19(24)20(25)5-3-4-18-10-11-22(29-18)23(27)28/h1-4,6-8,10,12-15,18,25-26H,5,9,11,16-17,19H2,(H,32,33);6-7,9-14,22-23,25,28H,2-5,8,15-17H2,1H3,(H,29,30);9-14,20-22,27H,2-8,15-16H2,1H3,(H,28,29);6-11,15,19-21,26H,3-5,12-14H2,1-2H3,(H,27,28)
InChIKeyAYKNVACELMYATF-UHFFFAOYSA-N
MW1761.97 g/mol
LogP23.43
Rot. Bonds39

About 3-[4-[3-chloro-1-[4-(1-hydroxyhexyl)phenyl]pyrrolidin-2-yl]phenyl]propanoic acid;5-[3-[3-chloro-1-[4-(1-hydroxyhexyl)phenyl]pyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid;5-[3-[3-chloro-1-[4-(1-hydroxy-3-methylbutyl)phenyl]pyrrolidin-2-yl]propyl]furan-2-carboxylic acid;3-[3-[3-chloro-1-[4-(2-phenylacetyl)phenyl]pyrrolidin-2-yl]propyl]benzoic acid

3-[4-[3-chloro-1-[4-(1-hydroxyhexyl)phenyl]pyrrolidin-2-yl]phenyl]propanoic acid;5-[3-[3-chloro-1-[4-(1-hydroxyhexyl)phenyl]pyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid;5-[3-[3-chloro-1-[4-(1-hydroxy-3-methylbutyl)phenyl]pyrrolidin-2-yl]propyl]furan-2-carboxylic acid;3-[3-[3-chloro-1-[4-(2-phenylacetyl)phenyl]pyrrolidin-2-yl]propyl]benzoic acid (PubChem CID 157269943) has the molecular formula C100H122Cl4N4O13S and a molecular weight of 1761.97 g/mol. Its IUPAC name is 3-[4-[3-chloro-1-[4-(1-hydroxyhexyl)phenyl]pyrrolidin-2-yl]phenyl]propanoic acid;5-[3-[3-chloro-1-[4-(1-hydroxyhexyl)phenyl]pyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid;5-[3-[3-chloro-1-[4-(1-hydroxy-3-methylbutyl)phenyl]pyrrolidin-2-yl]propyl]furan-2-carboxylic acid;3-[3-[3-chloro-1-[4-(2-phenylacetyl)phenyl]pyrrolidin-2-yl]propyl]benzoic acid.

Molecular Properties

Compound Name3-[4-[3-chloro-1-[4-(1-hydroxyhexyl)phenyl]pyrrolidin-2-yl]phenyl]propanoic acid;5-[3-[3-chloro-1-[4-(1-hydroxyhexyl)phenyl]pyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid;5-[3-[3-chloro-1-[4-(1-hydroxy-3-methylbutyl)phenyl]pyrrolidin-2-yl]propyl]furan-2-carboxylic acid;3-[3-[3-chloro-1-[4-(2-phenylacetyl)phenyl]pyrrolidin-2-yl]propyl]benzoic acid
PubChem CID157269943
Molecular FormulaC100H122Cl4N4O13S
Molecular Weight1761.97 g/mol
Exact Mass1758.75
IUPAC Name3-[4-[3-chloro-1-[4-(1-hydroxyhexyl)phenyl]pyrrolidin-2-yl]phenyl]propanoic acid;5-[3-[3-chloro-1-[4-(1-hydroxyhexyl)phenyl]pyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid;5-[3-[3-chloro-1-[4-(1-hydroxy-3-methylbutyl)phenyl]pyrrolidin-2-yl]propyl]furan-2-carboxylic acid;3-[3-[3-chloro-1-[4-(2-phenylacetyl)phenyl]pyrrolidin-2-yl]propyl]benzoic acid
SMILESCC(C)CC(O)c1ccc(N2CCC(Cl)C2CCCc2ccc(C(=O)O)o2)cc1.CCCCCC(O)c1ccc(N2CCC(Cl)C2CCCc2ccc(C(=O)O)s2)cc1.CCCCCC(O)c1ccc(N2CCC(Cl)C2c2ccc(CCC(=O)O)cc2)cc1.O=C(O)c1cccc(CCCC2C(Cl)CCN2c2ccc(C(=O)Cc3ccccc3)cc2)c1
InChIInChI=1S/C28H28ClNO3.C25H32ClNO3.C24H32ClNO3S.C23H30ClNO4/c29-25-16-17-30(26(25)11-5-9-20-8-4-10-23(18-20)28(32)33)24-14-12-22(13-15-24)27(31)19-21-6-2-1-3-7-21;1-2-3-4-5-23(28)19-11-13-21(14-12-19)27-17-16-22(26)25(27)20-9-6-18(7-10-20)8-15-24(29)30;1-2-3-4-8-22(27)17-9-11-18(12-10-17)26-16-15-20(25)21(26)7-5-6-19-13-14-23(30-19)24(28)29;1-15(2)14-21(26)16-6-8-17(9-7-16)25-13-12-19(24)20(25)5-3-4-18-10-11-22(29-18)23(27)28/h1-4,6-8,10,12-15,18,25-26H,5,9,11,16-17,19H2,(H,32,33);6-7,9-14,22-23,25,28H,2-5,8,15-17H2,1H3,(H,29,30);9-14,20-22,27H,2-8,15-16H2,1H3,(H,28,29);6-11,15,19-21,26H,3-5,12-14H2,1-2H3,(H,27,28)
InChIKeyAYKNVACELMYATF-UHFFFAOYSA-N
XLogP23.43
TPSA253.06 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds39
Heavy Atoms122
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001761.97
LogP ≤ 523.43
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 3-[4-[3-chloro-1-[4-(1-hydroxyhexyl)phenyl]pyrrolidin-2-yl]phenyl]propanoic acid;5-[3-[3-chloro-1-[4-(1-hydroxyhexyl)phenyl]pyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid;5-[3-[3-chloro-1-[4-(1-hydroxy-3-methylbutyl)phenyl]pyrrolidin-2-yl]propyl]furan-2-carboxylic acid;3-[3-[3-chloro-1-[4-(2-phenylacetyl)phenyl]pyrrolidin-2-yl]propyl]benzoic acid with MolForge

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Related Compounds

5-[[(2R,3S)-3-chloro-1-[4-(1-hydroxyhexyl)phenyl]pyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid
CID 24783760
5-[[3-chloro-1-[4-(1-hydroxypentyl)phenyl]pyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid
CID 24812055
5-[3-[(1R,5S)-2-chloro-5-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid
CID 129084305
5-[[(2S,3R)-3-chloro-1-(4-hexylphenyl)pyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid
CID 148785847
5-[3-[3-fluoro-2-[4-(1-hydroxyhexyl)phenyl]cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid
CID 59355164
5-[3-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid;propan-2-yl 5-[3-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]propyl]thiophene-2-carboxylate
CID 158763321
5-[3-[(2S)-1-[4-(1-hydroxyheptyl)phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid
CID 16725337
5-[3-[2-[4-[(1S)-1-hydroxyhexyl]phenyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid
CID 24998432
5-[3-[(1S)-2-[4-(1-hydroxyhexyl)phenyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid
CID 59298761
5-[3-[3-[4-(1-hydroxyhexyl)phenyl]-2,5-dioxoimidazolidin-4-yl]propyl]thiophene-2-carboxylic acid;methane
CID 159072984
5-[3-[(2S)-2-[4-(1-hydroxyhexyl)phenyl]-3-isocyanocyclopent-3-en-1-yl]propyl]thiophene-2-carboxylic acid
CID 59355130
methyl 5-[3-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]propyl]thiophene-2-carboxylate
CID 68585208

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-chloro-1-[4-(1-hydroxyhexyl)phenyl]pyrrolidin-2-yl]phenyl]propanoic acid;5-[3-[3-chloro-1-[4-(1-hydroxyhexyl)phenyl]pyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid;5-[3-[3-chloro-1-[4-(1-hydroxy-3-methylbutyl)phenyl]pyrrolidin-2-yl]propyl]furan-2-carboxylic acid;3-[3-[3-chloro-1-[4-(2-phenylacetyl)phenyl]pyrrolidin-2-yl]propyl]benzoic acid?
The IUPAC name of 3-[4-[3-chloro-1-[4-(1-hydroxyhexyl)phenyl]pyrrolidin-2-yl]phenyl]propanoic acid;5-[3-[3-chloro-1-[4-(1-hydroxyhexyl)phenyl]pyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid;5-[3-[3-chloro-1-[4-(1-hydroxy-3-methylbutyl)phenyl]pyrrolidin-2-yl]propyl]furan-2-carboxylic acid;3-[3-[3-chloro-1-[4-(2-phenylacetyl)phenyl]pyrrolidin-2-yl]propyl]benzoic acid (CID 157269943) is 3-[4-[3-chloro-1-[4-(1-hydroxyhexyl)phenyl]pyrrolidin-2-yl]phenyl]propanoic acid;5-[3-[3-chloro-1-[4-(1-hydroxyhexyl)phenyl]pyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid;5-[3-[3-chloro-1-[4-(1-hydroxy-3-methylbutyl)phenyl]pyrrolidin-2-yl]propyl]furan-2-carboxylic acid;3-[3-[3-chloro-1-[4-(2-phenylacetyl)phenyl]pyrrolidin-2-yl]propyl]benzoic acid.
What is the SMILES notation for 3-[4-[3-chloro-1-[4-(1-hydroxyhexyl)phenyl]pyrrolidin-2-yl]phenyl]propanoic acid;5-[3-[3-chloro-1-[4-(1-hydroxyhexyl)phenyl]pyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid;5-[3-[3-chloro-1-[4-(1-hydroxy-3-methylbutyl)phenyl]pyrrolidin-2-yl]propyl]furan-2-carboxylic acid;3-[3-[3-chloro-1-[4-(2-phenylacetyl)phenyl]pyrrolidin-2-yl]propyl]benzoic acid?
The canonical SMILES for 3-[4-[3-chloro-1-[4-(1-hydroxyhexyl)phenyl]pyrrolidin-2-yl]phenyl]propanoic acid;5-[3-[3-chloro-1-[4-(1-hydroxyhexyl)phenyl]pyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid;5-[3-[3-chloro-1-[4-(1-hydroxy-3-methylbutyl)phenyl]pyrrolidin-2-yl]propyl]furan-2-carboxylic acid;3-[3-[3-chloro-1-[4-(2-phenylacetyl)phenyl]pyrrolidin-2-yl]propyl]benzoic acid is CC(C)CC(O)c1ccc(N2CCC(Cl)C2CCCc2ccc(C(=O)O)o2)cc1.CCCCCC(O)c1ccc(N2CCC(Cl)C2CCCc2ccc(C(=O)O)s2)cc1.CCCCCC(O)c1ccc(N2CCC(Cl)C2c2ccc(CCC(=O)O)cc2)cc1.O=C(O)c1cccc(CCCC2C(Cl)CCN2c2ccc(C(=O)Cc3ccccc3)cc2)c1.
What is the InChIKey of 3-[4-[3-chloro-1-[4-(1-hydroxyhexyl)phenyl]pyrrolidin-2-yl]phenyl]propanoic acid;5-[3-[3-chloro-1-[4-(1-hydroxyhexyl)phenyl]pyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid;5-[3-[3-chloro-1-[4-(1-hydroxy-3-methylbutyl)phenyl]pyrrolidin-2-yl]propyl]furan-2-carboxylic acid;3-[3-[3-chloro-1-[4-(2-phenylacetyl)phenyl]pyrrolidin-2-yl]propyl]benzoic acid?
The InChIKey is AYKNVACELMYATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClNO3.C25H32ClNO3.C24H32ClNO3S.C23H30ClNO4/c29-25-16-17-30(26(25)11-5-9-20-8-4-10-23(18-20)28(32)33)24-14-12-22(13-15-24)27(31)19-21-6-2-1-3-7-21;1-2-3-4-5-23(28)19-11-13-21(14-12-19)27-17-16-22(26)25(27)20-9-6-18(7-10-20)8-15-24(29)30;1-2-3-4-8-22(27)17-9-11-18(12-10-17)26-16-15-20(25)21(26)7-5-6-19-13-14-23(30-19)24(28)29;1-15(2)14-21(26)16-6-8-17(9-7-16)25-13-12-19(24)20(25)5-3-4-18-10-11-22(29-18)23(27)28/h1-4,6-8,10,12-15,18,25-26H,5,9,11,16-17,19H2,(H,32,33);6-7,9-14,22-23,25,28H,2-5,8,15-17H2,1H3,(H,29,30);9-14,20-22,27H,2-8,15-16H2,1H3,(H,28,29);6-11,15,19-21,26H,3-5,12-14H2,1-2H3,(H,27,28).
What are the key properties of 3-[4-[3-chloro-1-[4-(1-hydroxyhexyl)phenyl]pyrrolidin-2-yl]phenyl]propanoic acid;5-[3-[3-chloro-1-[4-(1-hydroxyhexyl)phenyl]pyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid;5-[3-[3-chloro-1-[4-(1-hydroxy-3-methylbutyl)phenyl]pyrrolidin-2-yl]propyl]furan-2-carboxylic acid;3-[3-[3-chloro-1-[4-(2-phenylacetyl)phenyl]pyrrolidin-2-yl]propyl]benzoic acid?
3-[4-[3-chloro-1-[4-(1-hydroxyhexyl)phenyl]pyrrolidin-2-yl]phenyl]propanoic acid;5-[3-[3-chloro-1-[4-(1-hydroxyhexyl)phenyl]pyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid;5-[3-[3-chloro-1-[4-(1-hydroxy-3-methylbutyl)phenyl]pyrrolidin-2-yl]propyl]furan-2-carboxylic acid;3-[3-[3-chloro-1-[4-(2-phenylacetyl)phenyl]pyrrolidin-2-yl]propyl]benzoic acid has a molecular weight of 1761.97 g/mol, XLogP of 23.43, 39 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-chloro-1-[4-(1-hydroxyhexyl)phenyl]pyrrolidin-2-yl]phenyl]propanoic acid;5-[3-[3-chloro-1-[4-(1-hydroxyhexyl)phenyl]pyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid;5-[3-[3-chloro-1-[4-(1-hydroxy-3-methylbutyl)phenyl]pyrrolidin-2-yl]propyl]furan-2-carboxylic acid;3-[3-[3-chloro-1-[4-(2-phenylacetyl)phenyl]pyrrolidin-2-yl]propyl]benzoic acid is sourced from PubChem (CID 157269943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).