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

C54H58Cl4N8O6 — CID 54240096

IUPAC1-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
SMILESC=Nc1ccc(N(CC)CCO)cc1C.CC.COc1ccc(/N=N/C2C(=O)N(c3c(Cl)cc(Cl)cc3Cl)N=C2NC(=O)c2cccc(NC(=O)COc3ccc(C)cc3C)c2)cc1.Cc1ccc(Cl)cc1
InChIInChI=1S/C33H27Cl3N6O5.C12H18N2O.C7H7Cl.C2H6/c1-18-7-12-27(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;1-4-14(7-8-15)11-5-6-12(13-3)10(2)9-11;1-6-2-4-7(8)5-3-6;1-2/h4-16,29H,17H2,1-3H3,(H,37,43)(H,38,41,44);5-6,9,15H,3-4,7-8H2,1-2H3;2-5H,1H3;1-2H3/b40-39+;;;
InChIKeyQPKFRDOIPQFLKX-HVOXWGSBSA-N
MW1056.92 g/mol
LogP13.35
Rot. Bonds14

About 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

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 (PubChem CID 54240096) has the molecular formula C54H58Cl4N8O6 and a molecular weight of 1056.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID54240096
Molecular FormulaC54H58Cl4N8O6
Molecular Weight1056.92 g/mol
Exact Mass1054.32
IUPAC Name1-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
SMILESC=Nc1ccc(N(CC)CCO)cc1C.CC.COc1ccc(/N=N/C2C(=O)N(c3c(Cl)cc(Cl)cc3Cl)N=C2NC(=O)c2cccc(NC(=O)COc3ccc(C)cc3C)c2)cc1.Cc1ccc(Cl)cc1
InChIInChI=1S/C33H27Cl3N6O5.C12H18N2O.C7H7Cl.C2H6/c1-18-7-12-27(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;1-4-14(7-8-15)11-5-6-12(13-3)10(2)9-11;1-6-2-4-7(8)5-3-6;1-2/h4-16,29H,17H2,1-3H3,(H,37,43)(H,38,41,44);5-6,9,15H,3-4,7-8H2,1-2H3;2-5H,1H3;1-2H3/b40-39+;;;
InChIKeyQPKFRDOIPQFLKX-HVOXWGSBSA-N
XLogP13.35
TPSA169.88 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001056.92
LogP ≤ 513.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 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 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-[[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
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-[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
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
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
3-[[2-(2,4-dichlorophenoxy)acetyl]amino]-N-(3-methylphenyl)benzamide
CID 11839533
3-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-N-ethyl-N-phenylbenzamide
CID 17221916
3-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-N,N-dipropylbenzamide
CID 26162275
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
5-[acetyl(methyl)amino]-1-hydroxy-N-(2-methoxyphenyl)naphthalene-2-carboxamide;2,4-dimethyl-1-propoxybenzene;3-formamido-N-[4-[(4-methylphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide;methyl 2-[[5-[2,3-dihydroxy-4-[4-hydroxy-5-methyl-2-[[2-(4-methyl-2-pentylphenoxy)acetyl]amino]phenoxy]-6-methylphenyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate;phenyl 2H-benzotriazole-5-carboxylate
CID 91445778

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=Nc1ccc(N(CC)CCO)cc1C.CC.COc1ccc(/N=N/C2C(=O)N(c3c(Cl)cc(Cl)cc3Cl)N=C2NC(=O)c2cccc(NC(=O)COc3ccc(C)cc3C)c2)cc1.Cc1ccc(Cl)cc1.
What is the InChIKey of 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?
The InChIKey is QPKFRDOIPQFLKX-HVOXWGSBSA-N. The full InChI is InChI=1S/C33H27Cl3N6O5.C12H18N2O.C7H7Cl.C2H6/c1-18-7-12-27(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;1-4-14(7-8-15)11-5-6-12(13-3)10(2)9-11;1-6-2-4-7(8)5-3-6;1-2/h4-16,29H,17H2,1-3H3,(H,37,43)(H,38,41,44);5-6,9,15H,3-4,7-8H2,1-2H3;2-5H,1H3;1-2H3/b40-39+;;;.
What are the key properties of 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?
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 has a molecular weight of 1056.92 g/mol, XLogP of 13.35, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54240096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).