4-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[4-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]butanamide

C36H42Cl4N4O3 — CID 54137044

About 4-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[4-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]butanamide

4-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[4-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]butanamide (PubChem CID 54137044) has the molecular formula C36H42Cl4N4O3 and a molecular weight of 720.57 g/mol. Its IUPAC name is 4-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[4-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]butanamide.

Molecular Properties

• Compound Name: 4-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[4-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]butanamide
• PubChem CID: 54137044
• Molecular Formula: C36H42Cl4N4O3
• Molecular Weight: 720.57 g/mol
• Exact Mass: 718.20
• IUPAC Name: 4-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[4-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]butanamide
• SMILES: CCC(C)(C)c1ccc(OCCCC(=O)Nc2ccc(Cl)c(Nc3[nH]n(-c4c(Cl)cc(Cl)cc4Cl)c(=O)c3C)c2)c(C(C)(C)CC)c1
• InChI: InChI=1S/C36H42Cl4N4O3/c1-8-35(4,5)22-12-15-30(25(17-22)36(6,7)9-2)47-16-10-11-31(45)41-24-13-14-26(38)29(20-24)42-33-21(3)34(46)44(43-33)32-27(39)18-23(37)19-28(32)40/h12-15,17-20,42-43H,8-11,16H2,1-7H3,(H,41,45)
• InChIKey: NYLPGSYANMGBHZ-UHFFFAOYSA-N
• XLogP: 11.00
• TPSA: 88.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.57
LogP ≤ 5	11.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[4-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]butanamide?

The IUPAC name of 4-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[4-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]butanamide (CID 54137044) is 4-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[4-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]butanamide.

What is the SMILES notation for 4-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[4-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]butanamide?

The canonical SMILES for 4-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[4-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]butanamide is CCC(C)(C)c1ccc(OCCCC(=O)Nc2ccc(Cl)c(Nc3[nH]n(-c4c(Cl)cc(Cl)cc4Cl)c(=O)c3C)c2)c(C(C)(C)CC)c1.

What is the InChIKey of 4-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[4-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]butanamide?

The InChIKey is NYLPGSYANMGBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42Cl4N4O3/c1-8-35(4,5)22-12-15-30(25(17-22)36(6,7)9-2)47-16-10-11-31(45)41-24-13-14-26(38)29(20-24)42-33-21(3)34(46)44(43-33)32-27(39)18-23(37)19-28(32)40/h12-15,17-20,42-43H,8-11,16H2,1-7H3,(H,41,45).

What are the key properties of 4-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[4-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]butanamide?

4-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[4-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]butanamide has a molecular weight of 720.57 g/mol, XLogP of 11.00, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[4-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]butanamide is sourced from PubChem (CID 54137044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).