7-[2-[butyl-[4-[1-(2,4-dichloroanilino)-4,4-dimethyl-1,3-dioxopentan-2-yl]oxyphenyl]sulfonylamino]ethoxy]-7-oxoheptanoic acid;N-[2-chloro-5-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-4,4-dimethyl-3-oxopentanamide;2,4-diethylheptyl 4-chloro-3-[[2-[4-(4-hydroxyphenoxy)sulfinylphenoxy]-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]benzoate;dodecyl 4-chloro-3-[[2-[4-(4-hydroxyphenoxy)sulfinylphenoxy]-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]benzoate;[2-[1-(2-hydroxy-3,5-dimethylphenyl)ethyl]-4,6-dimethylphenyl] 4-chloro-3-[[2-(4-cyanophenoxy)-4,4-dimethyl-3-oxopentanoyl]amino]benzoate

C185H215Cl6N9O41S4 — CID 54111939

About 7-[2-[butyl-[4-[1-(2,4-dichloroanilino)-4,4-dimethyl-1,3-dioxopentan-2-yl]oxyphenyl]sulfonylamino]ethoxy]-7-oxoheptanoic acid;N-[2-chloro-5-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-4,4-dimethyl-3-oxopentanamide;2,4-diethylheptyl 4-chloro-3-[[2-[4-(4-hydroxyphenoxy)sulfinylphenoxy]-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]benzoate;dodecyl 4-chloro-3-[[2-[4-(4-hydroxyphenoxy)sulfinylphenoxy]-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]benzoate;[2-[1-(2-hydroxy-3,5-dimethylphenyl)ethyl]-4,6-dimethylphenyl] 4-chloro-3-[[2-(4-cyanophenoxy)-4,4-dimethyl-3-oxopentanoyl]amino]benzoate

7-[2-[butyl-[4-[1-(2,4-dichloroanilino)-4,4-dimethyl-1,3-dioxopentan-2-yl]oxyphenyl]sulfonylamino]ethoxy]-7-oxoheptanoic acid;N-[2-chloro-5-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-4,4-dimethyl-3-oxopentanamide;2,4-diethylheptyl 4-chloro-3-[[2-[4-(4-hydroxyphenoxy)sulfinylphenoxy]-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]benzoate;dodecyl 4-chloro-3-[[2-[4-(4-hydroxyphenoxy)sulfinylphenoxy]-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]benzoate;[2-[1-(2-hydroxy-3,5-dimethylphenyl)ethyl]-4,6-dimethylphenyl] 4-chloro-3-[[2-(4-cyanophenoxy)-4,4-dimethyl-3-oxopentanoyl]amino]benzoate (PubChem CID 54111939) has the molecular formula C185H215Cl6N9O41S4 and a molecular weight of 3561.76 g/mol. Its IUPAC name is 7-[2-[butyl-[4-[1-(2,4-dichloroanilino)-4,4-dimethyl-1,3-dioxopentan-2-yl]oxyphenyl]sulfonylamino]ethoxy]-7-oxoheptanoic acid;N-[2-chloro-5-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-4,4-dimethyl-3-oxopentanamide;2,4-diethylheptyl 4-chloro-3-[[2-[4-(4-hydroxyphenoxy)sulfinylphenoxy]-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]benzoate;dodecyl 4-chloro-3-[[2-[4-(4-hydroxyphenoxy)sulfinylphenoxy]-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]benzoate;[2-[1-(2-hydroxy-3,5-dimethylphenyl)ethyl]-4,6-dimethylphenyl] 4-chloro-3-[[2-(4-cyanophenoxy)-4,4-dimethyl-3-oxopentanoyl]amino]benzoate.

Molecular Properties

• Compound Name: 7-[2-[butyl-[4-[1-(2,4-dichloroanilino)-4,4-dimethyl-1,3-dioxopentan-2-yl]oxyphenyl]sulfonylamino]ethoxy]-7-oxoheptanoic acid;N-[2-chloro-5-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-4,4-dimethyl-3-oxopentanamide;2,4-diethylheptyl 4-chloro-3-[[2-[4-(4-hydroxyphenoxy)sulfinylphenoxy]-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]benzoate;dodecyl 4-chloro-3-[[2-[4-(4-hydroxyphenoxy)sulfinylphenoxy]-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]benzoate;[2-[1-(2-hydroxy-3,5-dimethylphenyl)ethyl]-4,6-dimethylphenyl] 4-chloro-3-[[2-(4-cyanophenoxy)-4,4-dimethyl-3-oxopentanoyl]amino]benzoate
• PubChem CID: 54111939
• Molecular Formula: C185H215Cl6N9O41S4
• Molecular Weight: 3561.76 g/mol
• Exact Mass: 3556.20
• IUPAC Name: 7-[2-[butyl-[4-[1-(2,4-dichloroanilino)-4,4-dimethyl-1,3-dioxopentan-2-yl]oxyphenyl]sulfonylamino]ethoxy]-7-oxoheptanoic acid;N-[2-chloro-5-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-4,4-dimethyl-3-oxopentanamide;2,4-diethylheptyl 4-chloro-3-[[2-[4-(4-hydroxyphenoxy)sulfinylphenoxy]-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]benzoate;dodecyl 4-chloro-3-[[2-[4-(4-hydroxyphenoxy)sulfinylphenoxy]-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]benzoate;[2-[1-(2-hydroxy-3,5-dimethylphenyl)ethyl]-4,6-dimethylphenyl] 4-chloro-3-[[2-(4-cyanophenoxy)-4,4-dimethyl-3-oxopentanoyl]amino]benzoate
• SMILES: CCCC(CC)CC(CC)COC(=O)c1ccc(Cl)c(NC(=O)C(Oc2ccc(S(=O)Oc3ccc(O)cc3)cc2)C(=O)c2ccc(OC)cc2)c1.CCCCCCCCCCCCOC(=O)c1ccc(Cl)c(NC(=O)C(Oc2ccc(S(=O)Oc3ccc(O)cc3)cc2)C(=O)c2ccc(OC)cc2)c1.CCCCCCCCOc1ccc(C)cc1OS(=O)Nc1ccc(Cl)c(NC(=O)C(C(=O)C(C)(C)C)N2C(=O)OC(C)(C)C2=O)c1.CCCCN(CCOC(=O)CCCCCC(=O)O)S(=O)(=O)c1ccc(OC(C(=O)Nc2ccc(Cl)cc2Cl)C(=O)C(C)(C)C)cc1.Cc1cc(C)c(O)c(C(C)c2cc(C)cc(C)c2OC(=O)c2ccc(Cl)c(NC(=O)C(Oc3ccc(C#N)cc3)C(=O)C(C)(C)C)c2)c1
• InChI: InChI=1S/C41H46ClNO9S.C40H44ClNO9S.C39H39ClN2O6.C33H44ClN3O8S.C32H42Cl2N2O9S/c1-3-4-5-6-7-8-9-10-11-12-27-50-41(47)30-15-26-36(42)37(28-30)43-40(46)39(38(45)29-13-18-32(49-2)19-14-29)51-33-22-24-35(25-23-33)53(48)52-34-20-16-31(44)17-21-34;1-5-8-26(6-2)23-27(7-3)25-49-40(46)29-11-22-35(41)36(24-29)42-39(45)38(37(44)28-9-14-31(48-4)15-10-28)50-32-18-20-34(21-19-32)52(47)51-33-16-12-30(43)13-17-33;1-21-15-23(3)33(43)29(17-21)25(5)30-18-22(2)16-24(4)34(30)48-38(46)27-11-14-31(40)32(19-27)42-37(45)35(36(44)39(6,7)8)47-28-12-9-26(20-41)10-13-28;1-8-9-10-11-12-13-18-43-25-17-14-21(2)19-26(25)45-46(42)36-22-15-16-23(34)24(20-22)35-29(39)27(28(38)32(3,4)5)37-30(40)33(6,7)44-31(37)41;1-5-6-18-36(19-20-44-28(39)11-9-7-8-10-27(37)38)46(42,43)24-15-13-23(14-16-24)45-29(30(40)32(2,3)4)31(41)35-26-17-12-22(33)21-25(26)34/h13-26,28,39,44H,3-12,27H2,1-2H3,(H,43,46);9-22,24,26-27,38,43H,5-8,23,25H2,1-4H3,(H,42,45);9-19,25,35,43H,1-8H3,(H,42,45);14-17,19-20,27,36H,8-13,18H2,1-7H3,(H,35,39);12-17,21,29H,5-11,18-20H2,1-4H3,(H,35,41)(H,37,38)
• InChIKey: NHSUKXFHMZAQJL-UHFFFAOYSA-N
• XLogP: 40.35
• TPSA: 697.36 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 41
• Rotatable Bonds: 85
• Heavy Atoms: 245
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3561.76
LogP ≤ 5	40.35
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[2-[butyl-[4-[1-(2,4-dichloroanilino)-4,4-dimethyl-1,3-dioxopentan-2-yl]oxyphenyl]sulfonylamino]ethoxy]-7-oxoheptanoic acid;N-[2-chloro-5-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-4,4-dimethyl-3-oxopentanamide;2,4-diethylheptyl 4-chloro-3-[[2-[4-(4-hydroxyphenoxy)sulfinylphenoxy]-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]benzoate;dodecyl 4-chloro-3-[[2-[4-(4-hydroxyphenoxy)sulfinylphenoxy]-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]benzoate;[2-[1-(2-hydroxy-3,5-dimethylphenyl)ethyl]-4,6-dimethylphenyl] 4-chloro-3-[[2-(4-cyanophenoxy)-4,4-dimethyl-3-oxopentanoyl]amino]benzoate?

The IUPAC name of 7-[2-[butyl-[4-[1-(2,4-dichloroanilino)-4,4-dimethyl-1,3-dioxopentan-2-yl]oxyphenyl]sulfonylamino]ethoxy]-7-oxoheptanoic acid;N-[2-chloro-5-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-4,4-dimethyl-3-oxopentanamide;2,4-diethylheptyl 4-chloro-3-[[2-[4-(4-hydroxyphenoxy)sulfinylphenoxy]-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]benzoate;dodecyl 4-chloro-3-[[2-[4-(4-hydroxyphenoxy)sulfinylphenoxy]-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]benzoate;[2-[1-(2-hydroxy-3,5-dimethylphenyl)ethyl]-4,6-dimethylphenyl] 4-chloro-3-[[2-(4-cyanophenoxy)-4,4-dimethyl-3-oxopentanoyl]amino]benzoate (CID 54111939) is 7-[2-[butyl-[4-[1-(2,4-dichloroanilino)-4,4-dimethyl-1,3-dioxopentan-2-yl]oxyphenyl]sulfonylamino]ethoxy]-7-oxoheptanoic acid;N-[2-chloro-5-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-4,4-dimethyl-3-oxopentanamide;2,4-diethylheptyl 4-chloro-3-[[2-[4-(4-hydroxyphenoxy)sulfinylphenoxy]-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]benzoate;dodecyl 4-chloro-3-[[2-[4-(4-hydroxyphenoxy)sulfinylphenoxy]-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]benzoate;[2-[1-(2-hydroxy-3,5-dimethylphenyl)ethyl]-4,6-dimethylphenyl] 4-chloro-3-[[2-(4-cyanophenoxy)-4,4-dimethyl-3-oxopentanoyl]amino]benzoate.

What is the SMILES notation for 7-[2-[butyl-[4-[1-(2,4-dichloroanilino)-4,4-dimethyl-1,3-dioxopentan-2-yl]oxyphenyl]sulfonylamino]ethoxy]-7-oxoheptanoic acid;N-[2-chloro-5-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-4,4-dimethyl-3-oxopentanamide;2,4-diethylheptyl 4-chloro-3-[[2-[4-(4-hydroxyphenoxy)sulfinylphenoxy]-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]benzoate;dodecyl 4-chloro-3-[[2-[4-(4-hydroxyphenoxy)sulfinylphenoxy]-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]benzoate;[2-[1-(2-hydroxy-3,5-dimethylphenyl)ethyl]-4,6-dimethylphenyl] 4-chloro-3-[[2-(4-cyanophenoxy)-4,4-dimethyl-3-oxopentanoyl]amino]benzoate?

The canonical SMILES for 7-[2-[butyl-[4-[1-(2,4-dichloroanilino)-4,4-dimethyl-1,3-dioxopentan-2-yl]oxyphenyl]sulfonylamino]ethoxy]-7-oxoheptanoic acid;N-[2-chloro-5-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-4,4-dimethyl-3-oxopentanamide;2,4-diethylheptyl 4-chloro-3-[[2-[4-(4-hydroxyphenoxy)sulfinylphenoxy]-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]benzoate;dodecyl 4-chloro-3-[[2-[4-(4-hydroxyphenoxy)sulfinylphenoxy]-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]benzoate;[2-[1-(2-hydroxy-3,5-dimethylphenyl)ethyl]-4,6-dimethylphenyl] 4-chloro-3-[[2-(4-cyanophenoxy)-4,4-dimethyl-3-oxopentanoyl]amino]benzoate is CCCC(CC)CC(CC)COC(=O)c1ccc(Cl)c(NC(=O)C(Oc2ccc(S(=O)Oc3ccc(O)cc3)cc2)C(=O)c2ccc(OC)cc2)c1.CCCCCCCCCCCCOC(=O)c1ccc(Cl)c(NC(=O)C(Oc2ccc(S(=O)Oc3ccc(O)cc3)cc2)C(=O)c2ccc(OC)cc2)c1.CCCCCCCCOc1ccc(C)cc1OS(=O)Nc1ccc(Cl)c(NC(=O)C(C(=O)C(C)(C)C)N2C(=O)OC(C)(C)C2=O)c1.CCCCN(CCOC(=O)CCCCCC(=O)O)S(=O)(=O)c1ccc(OC(C(=O)Nc2ccc(Cl)cc2Cl)C(=O)C(C)(C)C)cc1.Cc1cc(C)c(O)c(C(C)c2cc(C)cc(C)c2OC(=O)c2ccc(Cl)c(NC(=O)C(Oc3ccc(C#N)cc3)C(=O)C(C)(C)C)c2)c1.

What is the InChIKey of 7-[2-[butyl-[4-[1-(2,4-dichloroanilino)-4,4-dimethyl-1,3-dioxopentan-2-yl]oxyphenyl]sulfonylamino]ethoxy]-7-oxoheptanoic acid;N-[2-chloro-5-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-4,4-dimethyl-3-oxopentanamide;2,4-diethylheptyl 4-chloro-3-[[2-[4-(4-hydroxyphenoxy)sulfinylphenoxy]-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]benzoate;dodecyl 4-chloro-3-[[2-[4-(4-hydroxyphenoxy)sulfinylphenoxy]-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]benzoate;[2-[1-(2-hydroxy-3,5-dimethylphenyl)ethyl]-4,6-dimethylphenyl] 4-chloro-3-[[2-(4-cyanophenoxy)-4,4-dimethyl-3-oxopentanoyl]amino]benzoate?

The InChIKey is NHSUKXFHMZAQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46ClNO9S.C40H44ClNO9S.C39H39ClN2O6.C33H44ClN3O8S.C32H42Cl2N2O9S/c1-3-4-5-6-7-8-9-10-11-12-27-50-41(47)30-15-26-36(42)37(28-30)43-40(46)39(38(45)29-13-18-32(49-2)19-14-29)51-33-22-24-35(25-23-33)53(48)52-34-20-16-31(44)17-21-34;1-5-8-26(6-2)23-27(7-3)25-49-40(46)29-11-22-35(41)36(24-29)42-39(45)38(37(44)28-9-14-31(48-4)15-10-28)50-32-18-20-34(21-19-32)52(47)51-33-16-12-30(43)13-17-33;1-21-15-23(3)33(43)29(17-21)25(5)30-18-22(2)16-24(4)34(30)48-38(46)27-11-14-31(40)32(19-27)42-37(45)35(36(44)39(6,7)8)47-28-12-9-26(20-41)10-13-28;1-8-9-10-11-12-13-18-43-25-17-14-21(2)19-26(25)45-46(42)36-22-15-16-23(34)24(20-22)35-29(39)27(28(38)32(3,4)5)37-30(40)33(6,7)44-31(37)41;1-5-6-18-36(19-20-44-28(39)11-9-7-8-10-27(37)38)46(42,43)24-15-13-23(14-16-24)45-29(30(40)32(2,3)4)31(41)35-26-17-12-22(33)21-25(26)34/h13-26,28,39,44H,3-12,27H2,1-2H3,(H,43,46);9-22,24,26-27,38,43H,5-8,23,25H2,1-4H3,(H,42,45);9-19,25,35,43H,1-8H3,(H,42,45);14-17,19-20,27,36H,8-13,18H2,1-7H3,(H,35,39);12-17,21,29H,5-11,18-20H2,1-4H3,(H,35,41)(H,37,38).

What are the key properties of 7-[2-[butyl-[4-[1-(2,4-dichloroanilino)-4,4-dimethyl-1,3-dioxopentan-2-yl]oxyphenyl]sulfonylamino]ethoxy]-7-oxoheptanoic acid;N-[2-chloro-5-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-4,4-dimethyl-3-oxopentanamide;2,4-diethylheptyl 4-chloro-3-[[2-[4-(4-hydroxyphenoxy)sulfinylphenoxy]-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]benzoate;dodecyl 4-chloro-3-[[2-[4-(4-hydroxyphenoxy)sulfinylphenoxy]-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]benzoate;[2-[1-(2-hydroxy-3,5-dimethylphenyl)ethyl]-4,6-dimethylphenyl] 4-chloro-3-[[2-(4-cyanophenoxy)-4,4-dimethyl-3-oxopentanoyl]amino]benzoate?

7-[2-[butyl-[4-[1-(2,4-dichloroanilino)-4,4-dimethyl-1,3-dioxopentan-2-yl]oxyphenyl]sulfonylamino]ethoxy]-7-oxoheptanoic acid;N-[2-chloro-5-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-4,4-dimethyl-3-oxopentanamide;2,4-diethylheptyl 4-chloro-3-[[2-[4-(4-hydroxyphenoxy)sulfinylphenoxy]-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]benzoate;dodecyl 4-chloro-3-[[2-[4-(4-hydroxyphenoxy)sulfinylphenoxy]-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]benzoate;[2-[1-(2-hydroxy-3,5-dimethylphenyl)ethyl]-4,6-dimethylphenyl] 4-chloro-3-[[2-(4-cyanophenoxy)-4,4-dimethyl-3-oxopentanoyl]amino]benzoate has a molecular weight of 3561.76 g/mol, XLogP of 40.35, 85 rotatable bonds, 10 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[butyl-[4-[1-(2,4-dichloroanilino)-4,4-dimethyl-1,3-dioxopentan-2-yl]oxyphenyl]sulfonylamino]ethoxy]-7-oxoheptanoic acid;N-[2-chloro-5-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-4,4-dimethyl-3-oxopentanamide;2,4-diethylheptyl 4-chloro-3-[[2-[4-(4-hydroxyphenoxy)sulfinylphenoxy]-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]benzoate;dodecyl 4-chloro-3-[[2-[4-(4-hydroxyphenoxy)sulfinylphenoxy]-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]benzoate;[2-[1-(2-hydroxy-3,5-dimethylphenyl)ethyl]-4,6-dimethylphenyl] 4-chloro-3-[[2-(4-cyanophenoxy)-4,4-dimethyl-3-oxopentanoyl]amino]benzoate is sourced from PubChem (CID 54111939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).