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

C42H44Cl3N5O5 — CID 59819265

About 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

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 (PubChem CID 59819265) has the molecular formula C42H44Cl3N5O5 and a molecular weight of 805.20 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 59819265
• Molecular Formula: C42H44Cl3N5O5
• Molecular Weight: 805.20 g/mol
• Exact Mass: 803.24
• IUPAC Name: 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
• SMILES: CCC(C)(C)c1ccc(OCC(=O)Cc2cccc(C(=O)NC3=NN(c4c(Cl)cc(Cl)cc4Cl)C(=O)C3/N=N/c3ccc(OC)cc3)c2)c(C(C)(C)CC)c1
• InChI: InChI=1S/C42H44Cl3N5O5/c1-8-41(3,4)27-13-18-35(32(21-27)42(5,6)9-2)55-24-30(51)20-25-11-10-12-26(19-25)39(52)46-38-36(48-47-29-14-16-31(54-7)17-15-29)40(53)50(49-38)37-33(44)22-28(43)23-34(37)45/h10-19,21-23,36H,8-9,20,24H2,1-7H3,(H,46,49,52)/b48-47+
• InChIKey: QQHMWNUZOBQNAK-QJGAVIKSSA-N
• XLogP: 10.46
• TPSA: 122.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.20
LogP ≤ 5	10.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCC(C)(C)c1ccc(OCC(=O)Cc2cccc(C(=O)NC3=NN(c4c(Cl)cc(Cl)cc4Cl)C(=O)C3/N=N/c3ccc(OC)cc3)c2)c(C(C)(C)CC)c1.

What is the InChIKey of 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?

The InChIKey is QQHMWNUZOBQNAK-QJGAVIKSSA-N. The full InChI is InChI=1S/C42H44Cl3N5O5/c1-8-41(3,4)27-13-18-35(32(21-27)42(5,6)9-2)55-24-30(51)20-25-11-10-12-26(19-25)39(52)46-38-36(48-47-29-14-16-31(54-7)17-15-29)40(53)50(49-38)37-33(44)22-28(43)23-34(37)45/h10-19,21-23,36H,8-9,20,24H2,1-7H3,(H,46,49,52)/b48-47+.

What are the key properties of 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?

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 has a molecular weight of 805.20 g/mol, XLogP of 10.46, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 59819265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).