3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-N-[4-[(4-methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide;2,5-dimethylbenzene-1,4-diol;N-(2,5-dimethylphenyl)-4-[4-[2-hydroxyethyl(methyl)amino]phenyl]imino-1-oxonaphthalene-2-carboxamide

C77H80Cl3N9O10 — CID 90848778

IUPAC3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-N-[4-[(4-methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide;2,5-dimethylbenzene-1,4-diol;N-(2,5-dimethylphenyl)-4-[4-[2-hydroxyethyl(methyl)amino]phenyl]imino-1-oxonaphthalene-2-carboxamide
SMILESCCC(C)(C)c1ccc(OCC(=O)Nc2cccc(C(=O)NC3=NN(c4c(Cl)cc(Cl)cc4Cl)C(=O)C3/N=N/c3ccc(OC)cc3)c2)c(C(C)(C)CC)c1.Cc1cc(O)c(C)cc1O.Cc1ccc(C)c(NC(=O)C2=C/C(=N\c3ccc(N(C)CCO)cc3)c3ccccc3C2=O)c1
InChIInChI=1S/C41H43Cl3N6O5.C28H27N3O3.C8H10O2/c1-8-40(3,4)25-13-18-33(30(20-25)41(5,6)9-2)55-23-34(51)45-28-12-10-11-24(19-28)38(52)46-37-35(48-47-27-14-16-29(54-7)17-15-27)39(53)50(49-37)36-31(43)21-26(42)22-32(36)44;1-18-8-9-19(2)25(16-18)30-28(34)24-17-26(22-6-4-5-7-23(22)27(24)33)29-20-10-12-21(13-11-20)31(3)14-15-32;1-5-3-8(10)6(2)4-7(5)9/h10-22,35H,8-9,23H2,1-7H3,(H,45,51)(H,46,49,52);4-13,16-17,32H,14-15H2,1-3H3,(H,30,34);3-4,9-10H,1-2H3/b48-47+;29-26+;
InChIKeyQATIWSUIQYZYLM-BEFJDVROSA-N
MW1397.90 g/mol
LogP16.62
Rot. Bonds19

About 3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-N-[4-[(4-methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide;2,5-dimethylbenzene-1,4-diol;N-(2,5-dimethylphenyl)-4-[4-[2-hydroxyethyl(methyl)amino]phenyl]imino-1-oxonaphthalene-2-carboxamide

3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-N-[4-[(4-methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide;2,5-dimethylbenzene-1,4-diol;N-(2,5-dimethylphenyl)-4-[4-[2-hydroxyethyl(methyl)amino]phenyl]imino-1-oxonaphthalene-2-carboxamide (PubChem CID 90848778) has the molecular formula C77H80Cl3N9O10 and a molecular weight of 1397.90 g/mol. Its IUPAC name is 3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-N-[4-[(4-methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide;2,5-dimethylbenzene-1,4-diol;N-(2,5-dimethylphenyl)-4-[4-[2-hydroxyethyl(methyl)amino]phenyl]imino-1-oxonaphthalene-2-carboxamide.

Molecular Properties

Compound Name3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-N-[4-[(4-methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide;2,5-dimethylbenzene-1,4-diol;N-(2,5-dimethylphenyl)-4-[4-[2-hydroxyethyl(methyl)amino]phenyl]imino-1-oxonaphthalene-2-carboxamide
PubChem CID90848778
Molecular FormulaC77H80Cl3N9O10
Molecular Weight1397.90 g/mol
Exact Mass1395.51
IUPAC Name3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-N-[4-[(4-methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide;2,5-dimethylbenzene-1,4-diol;N-(2,5-dimethylphenyl)-4-[4-[2-hydroxyethyl(methyl)amino]phenyl]imino-1-oxonaphthalene-2-carboxamide
SMILESCCC(C)(C)c1ccc(OCC(=O)Nc2cccc(C(=O)NC3=NN(c4c(Cl)cc(Cl)cc4Cl)C(=O)C3/N=N/c3ccc(OC)cc3)c2)c(C(C)(C)CC)c1.Cc1cc(O)c(C)cc1O.Cc1ccc(C)c(NC(=O)C2=C/C(=N\c3ccc(N(C)CCO)cc3)c3ccccc3C2=O)c1
InChIInChI=1S/C41H43Cl3N6O5.C28H27N3O3.C8H10O2/c1-8-40(3,4)25-13-18-33(30(20-25)41(5,6)9-2)55-23-34(51)45-28-12-10-11-24(19-28)38(52)46-37-35(48-47-27-14-16-29(54-7)17-15-27)39(53)50(49-37)36-31(43)21-26(42)22-32(36)44;1-18-8-9-19(2)25(16-18)30-28(34)24-17-26(22-6-4-5-7-23(22)27(24)33)29-20-10-12-21(13-11-20)31(3)14-15-32;1-5-3-8(10)6(2)4-7(5)9/h10-22,35H,8-9,23H2,1-7H3,(H,45,51)(H,46,49,52);4-13,16-17,32H,14-15H2,1-3H3,(H,30,34);3-4,9-10H,1-2H3/b48-47+;29-26+;
InChIKeyQATIWSUIQYZYLM-BEFJDVROSA-N
XLogP16.62
TPSA256.51 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms99
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001397.90
LogP ≤ 516.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

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': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze 3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-N-[4-[(4-methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide;2,5-dimethylbenzene-1,4-diol;N-(2,5-dimethylphenyl)-4-[4-[2-hydroxyethyl(methyl)amino]phenyl]imino-1-oxonaphthalene-2-carboxamide with MolForge

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Related Compounds

3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-N-[(4R)-4-[(4-methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide
CID 99649711
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
3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]-2-oxopropyl]-N-[4-[(4-methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide
CID 59819265
1-chloro-4-methylbenzene;3-[[2-(2,4-dimethylphenoxy)acetyl]amino]-N-[4-[(4-methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide;ethane;2-[N-ethyl-3-methyl-4-(methylideneamino)anilino]ethanol
CID 54240096
3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-N-[4-(3-ethyl-4-methylpiperidin-1-yl)-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide
CID 21437152
N-[1-amino-2-[(4-methoxyphenyl)diazenyl]-3-oxo-3-(2,4,6-trichloroanilino)propylidene]-3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]benzamide
CID 22955761
N-[4-chloro-3-[[4-[(3,4-dimethoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]-2-(4-hydroxy-3-methylphenoxy)propanamide;3-[[2-(2,4-dimethylphenoxy)acetyl]amino]-N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide
CID 135986062
2-(2,4-dimethylphenoxy)-N-[3-[[4-[(4-ethoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]acetamide
CID 135665971
3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-N-[3-oxo-4-(2-oxo-1,3-oxazolidin-3-yl)-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]benzamide
CID 54425765
3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-N-[4-[(1-decyl-3,5-dimethylpyrazol-4-yl)diazenyl]-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]benzamide
CID 151250502
ethyl N-[6-(diethylamino)-2-methyl-3-pyridinyl]-N-[3-[[3-[[2-(2,4-dimethylphenoxy)acetyl]amino]benzoyl]amino]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-4-yl]carbamate
CID 21059157
3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-N-[4-[4-(butylsulfonylamino)pyrazol-1-yl]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide
CID 20561799

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-N-[4-[(4-methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide;2,5-dimethylbenzene-1,4-diol;N-(2,5-dimethylphenyl)-4-[4-[2-hydroxyethyl(methyl)amino]phenyl]imino-1-oxonaphthalene-2-carboxamide?
The IUPAC name of 3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-N-[4-[(4-methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide;2,5-dimethylbenzene-1,4-diol;N-(2,5-dimethylphenyl)-4-[4-[2-hydroxyethyl(methyl)amino]phenyl]imino-1-oxonaphthalene-2-carboxamide (CID 90848778) is 3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-N-[4-[(4-methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide;2,5-dimethylbenzene-1,4-diol;N-(2,5-dimethylphenyl)-4-[4-[2-hydroxyethyl(methyl)amino]phenyl]imino-1-oxonaphthalene-2-carboxamide.
What is the SMILES notation for 3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-N-[4-[(4-methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide;2,5-dimethylbenzene-1,4-diol;N-(2,5-dimethylphenyl)-4-[4-[2-hydroxyethyl(methyl)amino]phenyl]imino-1-oxonaphthalene-2-carboxamide?
The canonical SMILES for 3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-N-[4-[(4-methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide;2,5-dimethylbenzene-1,4-diol;N-(2,5-dimethylphenyl)-4-[4-[2-hydroxyethyl(methyl)amino]phenyl]imino-1-oxonaphthalene-2-carboxamide is CCC(C)(C)c1ccc(OCC(=O)Nc2cccc(C(=O)NC3=NN(c4c(Cl)cc(Cl)cc4Cl)C(=O)C3/N=N/c3ccc(OC)cc3)c2)c(C(C)(C)CC)c1.Cc1cc(O)c(C)cc1O.Cc1ccc(C)c(NC(=O)C2=C/C(=N\c3ccc(N(C)CCO)cc3)c3ccccc3C2=O)c1.
What is the InChIKey of 3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-N-[4-[(4-methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide;2,5-dimethylbenzene-1,4-diol;N-(2,5-dimethylphenyl)-4-[4-[2-hydroxyethyl(methyl)amino]phenyl]imino-1-oxonaphthalene-2-carboxamide?
The InChIKey is QATIWSUIQYZYLM-BEFJDVROSA-N. The full InChI is InChI=1S/C41H43Cl3N6O5.C28H27N3O3.C8H10O2/c1-8-40(3,4)25-13-18-33(30(20-25)41(5,6)9-2)55-23-34(51)45-28-12-10-11-24(19-28)38(52)46-37-35(48-47-27-14-16-29(54-7)17-15-27)39(53)50(49-37)36-31(43)21-26(42)22-32(36)44;1-18-8-9-19(2)25(16-18)30-28(34)24-17-26(22-6-4-5-7-23(22)27(24)33)29-20-10-12-21(13-11-20)31(3)14-15-32;1-5-3-8(10)6(2)4-7(5)9/h10-22,35H,8-9,23H2,1-7H3,(H,45,51)(H,46,49,52);4-13,16-17,32H,14-15H2,1-3H3,(H,30,34);3-4,9-10H,1-2H3/b48-47+;29-26+;.
What are the key properties of 3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-N-[4-[(4-methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide;2,5-dimethylbenzene-1,4-diol;N-(2,5-dimethylphenyl)-4-[4-[2-hydroxyethyl(methyl)amino]phenyl]imino-1-oxonaphthalene-2-carboxamide?
3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-N-[4-[(4-methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide;2,5-dimethylbenzene-1,4-diol;N-(2,5-dimethylphenyl)-4-[4-[2-hydroxyethyl(methyl)amino]phenyl]imino-1-oxonaphthalene-2-carboxamide has a molecular weight of 1397.90 g/mol, XLogP of 16.62, 19 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-N-[4-[(4-methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide;2,5-dimethylbenzene-1,4-diol;N-(2,5-dimethylphenyl)-4-[4-[2-hydroxyethyl(methyl)amino]phenyl]imino-1-oxonaphthalene-2-carboxamide is sourced from PubChem (CID 90848778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).