4-[2-(carboxymethyl)-3-[6-(3-chloro-5-methylphenyl)sulfanylhexyl]phenoxy]butanoic acid;3,5-dichlorobenzenethiol;ethyl 4-[3-(6-bromohexyl)-2-(2-ethoxy-2-oxoethyl)phenoxy]butanoate;ethyl 4-[3-[6-(3-chloro-5-methylphenyl)sulfanylhexyl]-2-(2-ethoxy-2-oxoethyl)phenoxy]butanoate;ethyl 4-[3-[6-(3,5-dichlorophenyl)sulfanylhexyl]-2-(2-ethoxy-2-oxoethyl)phenoxy]butanoate

C110H143BrCl6O20S4 — CID 159130145

About 4-[2-(carboxymethyl)-3-[6-(3-chloro-5-methylphenyl)sulfanylhexyl]phenoxy]butanoic acid;3,5-dichlorobenzenethiol;ethyl 4-[3-(6-bromohexyl)-2-(2-ethoxy-2-oxoethyl)phenoxy]butanoate;ethyl 4-[3-[6-(3-chloro-5-methylphenyl)sulfanylhexyl]-2-(2-ethoxy-2-oxoethyl)phenoxy]butanoate;ethyl 4-[3-[6-(3,5-dichlorophenyl)sulfanylhexyl]-2-(2-ethoxy-2-oxoethyl)phenoxy]butanoate

4-[2-(carboxymethyl)-3-[6-(3-chloro-5-methylphenyl)sulfanylhexyl]phenoxy]butanoic acid;3,5-dichlorobenzenethiol;ethyl 4-[3-(6-bromohexyl)-2-(2-ethoxy-2-oxoethyl)phenoxy]butanoate;ethyl 4-[3-[6-(3-chloro-5-methylphenyl)sulfanylhexyl]-2-(2-ethoxy-2-oxoethyl)phenoxy]butanoate;ethyl 4-[3-[6-(3,5-dichlorophenyl)sulfanylhexyl]-2-(2-ethoxy-2-oxoethyl)phenoxy]butanoate (PubChem CID 159130145) has the molecular formula C110H143BrCl6O20S4 and a molecular weight of 2206.22 g/mol. Its IUPAC name is 4-[2-(carboxymethyl)-3-[6-(3-chloro-5-methylphenyl)sulfanylhexyl]phenoxy]butanoic acid;3,5-dichlorobenzenethiol;ethyl 4-[3-(6-bromohexyl)-2-(2-ethoxy-2-oxoethyl)phenoxy]butanoate;ethyl 4-[3-[6-(3-chloro-5-methylphenyl)sulfanylhexyl]-2-(2-ethoxy-2-oxoethyl)phenoxy]butanoate;ethyl 4-[3-[6-(3,5-dichlorophenyl)sulfanylhexyl]-2-(2-ethoxy-2-oxoethyl)phenoxy]butanoate.

Molecular Properties

• Compound Name: 4-[2-(carboxymethyl)-3-[6-(3-chloro-5-methylphenyl)sulfanylhexyl]phenoxy]butanoic acid;3,5-dichlorobenzenethiol;ethyl 4-[3-(6-bromohexyl)-2-(2-ethoxy-2-oxoethyl)phenoxy]butanoate;ethyl 4-[3-[6-(3-chloro-5-methylphenyl)sulfanylhexyl]-2-(2-ethoxy-2-oxoethyl)phenoxy]butanoate;ethyl 4-[3-[6-(3,5-dichlorophenyl)sulfanylhexyl]-2-(2-ethoxy-2-oxoethyl)phenoxy]butanoate
• PubChem CID: 159130145
• Molecular Formula: C110H143BrCl6O20S4
• Molecular Weight: 2206.22 g/mol
• Exact Mass: 2200.64
• IUPAC Name: 4-[2-(carboxymethyl)-3-[6-(3-chloro-5-methylphenyl)sulfanylhexyl]phenoxy]butanoic acid;3,5-dichlorobenzenethiol;ethyl 4-[3-(6-bromohexyl)-2-(2-ethoxy-2-oxoethyl)phenoxy]butanoate;ethyl 4-[3-[6-(3-chloro-5-methylphenyl)sulfanylhexyl]-2-(2-ethoxy-2-oxoethyl)phenoxy]butanoate;ethyl 4-[3-[6-(3,5-dichlorophenyl)sulfanylhexyl]-2-(2-ethoxy-2-oxoethyl)phenoxy]butanoate
• SMILES: CCOC(=O)CCCOc1cccc(CCCCCCBr)c1CC(=O)OCC.CCOC(=O)CCCOc1cccc(CCCCCCSc2cc(C)cc(Cl)c2)c1CC(=O)OCC.CCOC(=O)CCCOc1cccc(CCCCCCSc2cc(Cl)cc(Cl)c2)c1CC(=O)OCC.Cc1cc(Cl)cc(SCCCCCCc2cccc(OCCCC(=O)O)c2CC(=O)O)c1.Sc1cc(Cl)cc(Cl)c1
• InChI: InChI=1S/C29H39ClO5S.C28H36Cl2O5S.C25H31ClO5S.C22H33BrO5.C6H4Cl2S/c1-4-33-28(31)15-11-16-35-27-14-10-13-23(26(27)21-29(32)34-5-2)12-8-6-7-9-17-36-25-19-22(3)18-24(30)20-25;1-3-33-27(31)14-10-15-35-26-13-9-12-21(25(26)20-28(32)34-4-2)11-7-5-6-8-16-36-24-18-22(29)17-23(30)19-24;1-18-14-20(26)16-21(15-18)32-13-5-3-2-4-8-19-9-6-10-23(22(19)17-25(29)30)31-12-7-11-24(27)28;1-3-26-21(24)14-10-16-28-20-13-9-12-18(11-7-5-6-8-15-23)19(20)17-22(25)27-4-2;7-4-1-5(8)3-6(9)2-4/h10,13-14,18-20H,4-9,11-12,15-17,21H2,1-3H3;9,12-13,17-19H,3-8,10-11,14-16,20H2,1-2H3;6,9-10,14-16H,2-5,7-8,11-13,17H2,1H3,(H,27,28)(H,29,30);9,12-13H,3-8,10-11,14-17H2,1-2H3;1-3,9H
• InChIKey: KGUAKXJVIYQJRU-UHFFFAOYSA-N
• XLogP: 29.80
• TPSA: 269.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 64
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2206.22
LogP ≤ 5	29.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-(carboxymethyl)-3-[6-(3-chloro-5-methylphenyl)sulfanylhexyl]phenoxy]butanoic acid;3,5-dichlorobenzenethiol;ethyl 4-[3-(6-bromohexyl)-2-(2-ethoxy-2-oxoethyl)phenoxy]butanoate;ethyl 4-[3-[6-(3-chloro-5-methylphenyl)sulfanylhexyl]-2-(2-ethoxy-2-oxoethyl)phenoxy]butanoate;ethyl 4-[3-[6-(3,5-dichlorophenyl)sulfanylhexyl]-2-(2-ethoxy-2-oxoethyl)phenoxy]butanoate?

The IUPAC name of 4-[2-(carboxymethyl)-3-[6-(3-chloro-5-methylphenyl)sulfanylhexyl]phenoxy]butanoic acid;3,5-dichlorobenzenethiol;ethyl 4-[3-(6-bromohexyl)-2-(2-ethoxy-2-oxoethyl)phenoxy]butanoate;ethyl 4-[3-[6-(3-chloro-5-methylphenyl)sulfanylhexyl]-2-(2-ethoxy-2-oxoethyl)phenoxy]butanoate;ethyl 4-[3-[6-(3,5-dichlorophenyl)sulfanylhexyl]-2-(2-ethoxy-2-oxoethyl)phenoxy]butanoate (CID 159130145) is 4-[2-(carboxymethyl)-3-[6-(3-chloro-5-methylphenyl)sulfanylhexyl]phenoxy]butanoic acid;3,5-dichlorobenzenethiol;ethyl 4-[3-(6-bromohexyl)-2-(2-ethoxy-2-oxoethyl)phenoxy]butanoate;ethyl 4-[3-[6-(3-chloro-5-methylphenyl)sulfanylhexyl]-2-(2-ethoxy-2-oxoethyl)phenoxy]butanoate;ethyl 4-[3-[6-(3,5-dichlorophenyl)sulfanylhexyl]-2-(2-ethoxy-2-oxoethyl)phenoxy]butanoate.

What is the SMILES notation for 4-[2-(carboxymethyl)-3-[6-(3-chloro-5-methylphenyl)sulfanylhexyl]phenoxy]butanoic acid;3,5-dichlorobenzenethiol;ethyl 4-[3-(6-bromohexyl)-2-(2-ethoxy-2-oxoethyl)phenoxy]butanoate;ethyl 4-[3-[6-(3-chloro-5-methylphenyl)sulfanylhexyl]-2-(2-ethoxy-2-oxoethyl)phenoxy]butanoate;ethyl 4-[3-[6-(3,5-dichlorophenyl)sulfanylhexyl]-2-(2-ethoxy-2-oxoethyl)phenoxy]butanoate?

The canonical SMILES for 4-[2-(carboxymethyl)-3-[6-(3-chloro-5-methylphenyl)sulfanylhexyl]phenoxy]butanoic acid;3,5-dichlorobenzenethiol;ethyl 4-[3-(6-bromohexyl)-2-(2-ethoxy-2-oxoethyl)phenoxy]butanoate;ethyl 4-[3-[6-(3-chloro-5-methylphenyl)sulfanylhexyl]-2-(2-ethoxy-2-oxoethyl)phenoxy]butanoate;ethyl 4-[3-[6-(3,5-dichlorophenyl)sulfanylhexyl]-2-(2-ethoxy-2-oxoethyl)phenoxy]butanoate is CCOC(=O)CCCOc1cccc(CCCCCCBr)c1CC(=O)OCC.CCOC(=O)CCCOc1cccc(CCCCCCSc2cc(C)cc(Cl)c2)c1CC(=O)OCC.CCOC(=O)CCCOc1cccc(CCCCCCSc2cc(Cl)cc(Cl)c2)c1CC(=O)OCC.Cc1cc(Cl)cc(SCCCCCCc2cccc(OCCCC(=O)O)c2CC(=O)O)c1.Sc1cc(Cl)cc(Cl)c1.

What is the InChIKey of 4-[2-(carboxymethyl)-3-[6-(3-chloro-5-methylphenyl)sulfanylhexyl]phenoxy]butanoic acid;3,5-dichlorobenzenethiol;ethyl 4-[3-(6-bromohexyl)-2-(2-ethoxy-2-oxoethyl)phenoxy]butanoate;ethyl 4-[3-[6-(3-chloro-5-methylphenyl)sulfanylhexyl]-2-(2-ethoxy-2-oxoethyl)phenoxy]butanoate;ethyl 4-[3-[6-(3,5-dichlorophenyl)sulfanylhexyl]-2-(2-ethoxy-2-oxoethyl)phenoxy]butanoate?

The InChIKey is KGUAKXJVIYQJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39ClO5S.C28H36Cl2O5S.C25H31ClO5S.C22H33BrO5.C6H4Cl2S/c1-4-33-28(31)15-11-16-35-27-14-10-13-23(26(27)21-29(32)34-5-2)12-8-6-7-9-17-36-25-19-22(3)18-24(30)20-25;1-3-33-27(31)14-10-15-35-26-13-9-12-21(25(26)20-28(32)34-4-2)11-7-5-6-8-16-36-24-18-22(29)17-23(30)19-24;1-18-14-20(26)16-21(15-18)32-13-5-3-2-4-8-19-9-6-10-23(22(19)17-25(29)30)31-12-7-11-24(27)28;1-3-26-21(24)14-10-16-28-20-13-9-12-18(11-7-5-6-8-15-23)19(20)17-22(25)27-4-2;7-4-1-5(8)3-6(9)2-4/h10,13-14,18-20H,4-9,11-12,15-17,21H2,1-3H3;9,12-13,17-19H,3-8,10-11,14-16,20H2,1-2H3;6,9-10,14-16H,2-5,7-8,11-13,17H2,1H3,(H,27,28)(H,29,30);9,12-13H,3-8,10-11,14-17H2,1-2H3;1-3,9H.

What are the key properties of 4-[2-(carboxymethyl)-3-[6-(3-chloro-5-methylphenyl)sulfanylhexyl]phenoxy]butanoic acid;3,5-dichlorobenzenethiol;ethyl 4-[3-(6-bromohexyl)-2-(2-ethoxy-2-oxoethyl)phenoxy]butanoate;ethyl 4-[3-[6-(3-chloro-5-methylphenyl)sulfanylhexyl]-2-(2-ethoxy-2-oxoethyl)phenoxy]butanoate;ethyl 4-[3-[6-(3,5-dichlorophenyl)sulfanylhexyl]-2-(2-ethoxy-2-oxoethyl)phenoxy]butanoate?

4-[2-(carboxymethyl)-3-[6-(3-chloro-5-methylphenyl)sulfanylhexyl]phenoxy]butanoic acid;3,5-dichlorobenzenethiol;ethyl 4-[3-(6-bromohexyl)-2-(2-ethoxy-2-oxoethyl)phenoxy]butanoate;ethyl 4-[3-[6-(3-chloro-5-methylphenyl)sulfanylhexyl]-2-(2-ethoxy-2-oxoethyl)phenoxy]butanoate;ethyl 4-[3-[6-(3,5-dichlorophenyl)sulfanylhexyl]-2-(2-ethoxy-2-oxoethyl)phenoxy]butanoate has a molecular weight of 2206.22 g/mol, XLogP of 29.80, 64 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(carboxymethyl)-3-[6-(3-chloro-5-methylphenyl)sulfanylhexyl]phenoxy]butanoic acid;3,5-dichlorobenzenethiol;ethyl 4-[3-(6-bromohexyl)-2-(2-ethoxy-2-oxoethyl)phenoxy]butanoate;ethyl 4-[3-[6-(3-chloro-5-methylphenyl)sulfanylhexyl]-2-(2-ethoxy-2-oxoethyl)phenoxy]butanoate;ethyl 4-[3-[6-(3,5-dichlorophenyl)sulfanylhexyl]-2-(2-ethoxy-2-oxoethyl)phenoxy]butanoate is sourced from PubChem (CID 159130145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).