N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-[4-[ethyl(methyl)amino]-2-methylphenyl]imino-1-oxonaphthalene-2-carboxamide;3-[[2-(2,4-dimethylphenoxy)acetyl]amino]-N-[4-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-5-oxo-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]benzamide;3-[[2-(2,4-dimethylphenoxy)acetyl]amino]-N-[4-[(4-methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide;3-[3-[(2,5-dimethylphenyl)carbamoyl]-4-hydroxynaphthalen-1-yl]sulfanylpropanoic acid

C133H136Cl6N16O17S — CID 56617079

About N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-[4-[ethyl(methyl)amino]-2-methylphenyl]imino-1-oxonaphthalene-2-carboxamide;3-[[2-(2,4-dimethylphenoxy)acetyl]amino]-N-[4-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-5-oxo-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]benzamide;3-[[2-(2,4-dimethylphenoxy)acetyl]amino]-N-[4-[(4-methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide;3-[3-[(2,5-dimethylphenyl)carbamoyl]-4-hydroxynaphthalen-1-yl]sulfanylpropanoic acid

N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-[4-[ethyl(methyl)amino]-2-methylphenyl]imino-1-oxonaphthalene-2-carboxamide;3-[[2-(2,4-dimethylphenoxy)acetyl]amino]-N-[4-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-5-oxo-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]benzamide;3-[[2-(2,4-dimethylphenoxy)acetyl]amino]-N-[4-[(4-methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide;3-[3-[(2,5-dimethylphenyl)carbamoyl]-4-hydroxynaphthalen-1-yl]sulfanylpropanoic acid (PubChem CID 56617079) has the molecular formula C133H136Cl6N16O17S and a molecular weight of 2475.43 g/mol. Its IUPAC name is N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-[4-[ethyl(methyl)amino]-2-methylphenyl]imino-1-oxonaphthalene-2-carboxamide;3-[[2-(2,4-dimethylphenoxy)acetyl]amino]-N-[4-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-5-oxo-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]benzamide;3-[[2-(2,4-dimethylphenoxy)acetyl]amino]-N-[4-[(4-methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide;3-[3-[(2,5-dimethylphenyl)carbamoyl]-4-hydroxynaphthalen-1-yl]sulfanylpropanoic acid.

Molecular Properties

• Compound Name: N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-[4-[ethyl(methyl)amino]-2-methylphenyl]imino-1-oxonaphthalene-2-carboxamide;3-[[2-(2,4-dimethylphenoxy)acetyl]amino]-N-[4-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-5-oxo-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]benzamide;3-[[2-(2,4-dimethylphenoxy)acetyl]amino]-N-[4-[(4-methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide;3-[3-[(2,5-dimethylphenyl)carbamoyl]-4-hydroxynaphthalen-1-yl]sulfanylpropanoic acid
• PubChem CID: 56617079
• Molecular Formula: C133H136Cl6N16O17S
• Molecular Weight: 2475.43 g/mol
• Exact Mass: 2470.81
• IUPAC Name: N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-[4-[ethyl(methyl)amino]-2-methylphenyl]imino-1-oxonaphthalene-2-carboxamide;3-[[2-(2,4-dimethylphenoxy)acetyl]amino]-N-[4-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-5-oxo-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]benzamide;3-[[2-(2,4-dimethylphenoxy)acetyl]amino]-N-[4-[(4-methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide;3-[3-[(2,5-dimethylphenyl)carbamoyl]-4-hydroxynaphthalen-1-yl]sulfanylpropanoic acid
• SMILES: CCN(C)c1ccc(/N=C2\C=C(C(=O)NCCCCOc3ccc(C(C)(C)CC)cc3C(C)(C)CC)C(=O)c3ccccc32)c(C)c1.CCN(CCO)c1ccc(/N=C2\C(=O)N(c3c(Cl)cc(Cl)cc3Cl)N=C2NC(=O)c2cccc(NC(=O)COc3ccc(C)cc3C)c2)c(C)c1.COc1ccc(/N=N/C2C(=O)N(c3c(Cl)cc(Cl)cc3Cl)N=C2NC(=O)c2cccc(NC(=O)COc3ccc(C)cc3C)c2)cc1.Cc1ccc(C)c(NC(=O)c2cc(SCCC(=O)O)c3ccccc3c2O)c1
• InChI: InChI=1S/C41H53N3O3.C37H35Cl3N6O5.C33H27Cl3N6O5.C22H21NO4S/c1-10-40(5,6)29-19-22-37(34(26-29)41(7,8)11-2)47-24-16-15-23-42-39(46)33-27-36(31-17-13-14-18-32(31)38(33)45)43-35-21-20-30(25-28(35)4)44(9)12-3;1-5-45(13-14-47)27-10-11-30(22(3)16-27)42-33-35(44-46(37(33)50)34-28(39)18-25(38)19-29(34)40)43-36(49)24-7-6-8-26(17-24)41-32(48)20-51-31-12-9-21(2)15-23(31)4;1-18-7-12-27(19(2)13-18)47-17-28(43)37-23-6-4-5-20(14-23)32(44)38-31-29(40-39-22-8-10-24(46-3)11-9-22)33(45)42(41-31)30-25(35)15-21(34)16-26(30)36;1-13-7-8-14(2)18(11-13)23-22(27)17-12-19(28-10-9-20(24)25)15-5-3-4-6-16(15)21(17)26/h13-14,17-22,25-27H,10-12,15-16,23-24H2,1-9H3,(H,42,46);6-12,15-19,47H,5,13-14,20H2,1-4H3,(H,41,48)(H,43,44,49);4-16,29H,17H2,1-3H3,(H,37,43)(H,38,41,44);3-8,11-12,26H,9-10H2,1-2H3,(H,23,27)(H,24,25)/b43-36+;42-33-;40-39+
• InChIKey: VXMKNTBBSBXHPA-XZWFYNRSSA-N
• XLogP: 28.83
• TPSA: 427.61 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 25
• Rotatable Bonds: 40
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2475.43
LogP ≤ 5	28.83
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_fives(89)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-[4-[ethyl(methyl)amino]-2-methylphenyl]imino-1-oxonaphthalene-2-carboxamide;3-[[2-(2,4-dimethylphenoxy)acetyl]amino]-N-[4-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-5-oxo-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]benzamide;3-[[2-(2,4-dimethylphenoxy)acetyl]amino]-N-[4-[(4-methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide;3-[3-[(2,5-dimethylphenyl)carbamoyl]-4-hydroxynaphthalen-1-yl]sulfanylpropanoic acid?

The IUPAC name of N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-[4-[ethyl(methyl)amino]-2-methylphenyl]imino-1-oxonaphthalene-2-carboxamide;3-[[2-(2,4-dimethylphenoxy)acetyl]amino]-N-[4-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-5-oxo-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]benzamide;3-[[2-(2,4-dimethylphenoxy)acetyl]amino]-N-[4-[(4-methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide;3-[3-[(2,5-dimethylphenyl)carbamoyl]-4-hydroxynaphthalen-1-yl]sulfanylpropanoic acid (CID 56617079) is N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-[4-[ethyl(methyl)amino]-2-methylphenyl]imino-1-oxonaphthalene-2-carboxamide;3-[[2-(2,4-dimethylphenoxy)acetyl]amino]-N-[4-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-5-oxo-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]benzamide;3-[[2-(2,4-dimethylphenoxy)acetyl]amino]-N-[4-[(4-methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide;3-[3-[(2,5-dimethylphenyl)carbamoyl]-4-hydroxynaphthalen-1-yl]sulfanylpropanoic acid.

What is the SMILES notation for N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-[4-[ethyl(methyl)amino]-2-methylphenyl]imino-1-oxonaphthalene-2-carboxamide;3-[[2-(2,4-dimethylphenoxy)acetyl]amino]-N-[4-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-5-oxo-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]benzamide;3-[[2-(2,4-dimethylphenoxy)acetyl]amino]-N-[4-[(4-methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide;3-[3-[(2,5-dimethylphenyl)carbamoyl]-4-hydroxynaphthalen-1-yl]sulfanylpropanoic acid?

The canonical SMILES for N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-[4-[ethyl(methyl)amino]-2-methylphenyl]imino-1-oxonaphthalene-2-carboxamide;3-[[2-(2,4-dimethylphenoxy)acetyl]amino]-N-[4-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-5-oxo-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]benzamide;3-[[2-(2,4-dimethylphenoxy)acetyl]amino]-N-[4-[(4-methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide;3-[3-[(2,5-dimethylphenyl)carbamoyl]-4-hydroxynaphthalen-1-yl]sulfanylpropanoic acid is CCN(C)c1ccc(/N=C2\C=C(C(=O)NCCCCOc3ccc(C(C)(C)CC)cc3C(C)(C)CC)C(=O)c3ccccc32)c(C)c1.CCN(CCO)c1ccc(/N=C2\C(=O)N(c3c(Cl)cc(Cl)cc3Cl)N=C2NC(=O)c2cccc(NC(=O)COc3ccc(C)cc3C)c2)c(C)c1.COc1ccc(/N=N/C2C(=O)N(c3c(Cl)cc(Cl)cc3Cl)N=C2NC(=O)c2cccc(NC(=O)COc3ccc(C)cc3C)c2)cc1.Cc1ccc(C)c(NC(=O)c2cc(SCCC(=O)O)c3ccccc3c2O)c1.

What is the InChIKey of N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-[4-[ethyl(methyl)amino]-2-methylphenyl]imino-1-oxonaphthalene-2-carboxamide;3-[[2-(2,4-dimethylphenoxy)acetyl]amino]-N-[4-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-5-oxo-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]benzamide;3-[[2-(2,4-dimethylphenoxy)acetyl]amino]-N-[4-[(4-methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide;3-[3-[(2,5-dimethylphenyl)carbamoyl]-4-hydroxynaphthalen-1-yl]sulfanylpropanoic acid?

The InChIKey is VXMKNTBBSBXHPA-XZWFYNRSSA-N. The full InChI is InChI=1S/C41H53N3O3.C37H35Cl3N6O5.C33H27Cl3N6O5.C22H21NO4S/c1-10-40(5,6)29-19-22-37(34(26-29)41(7,8)11-2)47-24-16-15-23-42-39(46)33-27-36(31-17-13-14-18-32(31)38(33)45)43-35-21-20-30(25-28(35)4)44(9)12-3;1-5-45(13-14-47)27-10-11-30(22(3)16-27)42-33-35(44-46(37(33)50)34-28(39)18-25(38)19-29(34)40)43-36(49)24-7-6-8-26(17-24)41-32(48)20-51-31-12-9-21(2)15-23(31)4;1-18-7-12-27(19(2)13-18)47-17-28(43)37-23-6-4-5-20(14-23)32(44)38-31-29(40-39-22-8-10-24(46-3)11-9-22)33(45)42(41-31)30-25(35)15-21(34)16-26(30)36;1-13-7-8-14(2)18(11-13)23-22(27)17-12-19(28-10-9-20(24)25)15-5-3-4-6-16(15)21(17)26/h13-14,17-22,25-27H,10-12,15-16,23-24H2,1-9H3,(H,42,46);6-12,15-19,47H,5,13-14,20H2,1-4H3,(H,41,48)(H,43,44,49);4-16,29H,17H2,1-3H3,(H,37,43)(H,38,41,44);3-8,11-12,26H,9-10H2,1-2H3,(H,23,27)(H,24,25)/b43-36+;42-33-;40-39+;.

What are the key properties of N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-[4-[ethyl(methyl)amino]-2-methylphenyl]imino-1-oxonaphthalene-2-carboxamide;3-[[2-(2,4-dimethylphenoxy)acetyl]amino]-N-[4-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-5-oxo-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]benzamide;3-[[2-(2,4-dimethylphenoxy)acetyl]amino]-N-[4-[(4-methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide;3-[3-[(2,5-dimethylphenyl)carbamoyl]-4-hydroxynaphthalen-1-yl]sulfanylpropanoic acid?

N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-[4-[ethyl(methyl)amino]-2-methylphenyl]imino-1-oxonaphthalene-2-carboxamide;3-[[2-(2,4-dimethylphenoxy)acetyl]amino]-N-[4-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-5-oxo-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]benzamide;3-[[2-(2,4-dimethylphenoxy)acetyl]amino]-N-[4-[(4-methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide;3-[3-[(2,5-dimethylphenyl)carbamoyl]-4-hydroxynaphthalen-1-yl]sulfanylpropanoic acid has a molecular weight of 2475.43 g/mol, XLogP of 28.83, 40 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-[4-[ethyl(methyl)amino]-2-methylphenyl]imino-1-oxonaphthalene-2-carboxamide;3-[[2-(2,4-dimethylphenoxy)acetyl]amino]-N-[4-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-5-oxo-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]benzamide;3-[[2-(2,4-dimethylphenoxy)acetyl]amino]-N-[4-[(4-methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide;3-[3-[(2,5-dimethylphenyl)carbamoyl]-4-hydroxynaphthalen-1-yl]sulfanylpropanoic acid is sourced from PubChem (CID 56617079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).