[3-[[4-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]benzoyl]amino]-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] acetate

C36H39Cl3N4O5 — CID 56841455

About [3-[[4-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]benzoyl]amino]-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] acetate

[3-[[4-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]benzoyl]amino]-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] acetate (PubChem CID 56841455) has the molecular formula C36H39Cl3N4O5 and a molecular weight of 714.09 g/mol. Its IUPAC name is [3-[[4-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]benzoyl]amino]-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] acetate.

Molecular Properties

• Compound Name: [3-[[4-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]benzoyl]amino]-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] acetate
• PubChem CID: 56841455
• Molecular Formula: C36H39Cl3N4O5
• Molecular Weight: 714.09 g/mol
• Exact Mass: 712.20
• IUPAC Name: [3-[[4-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]benzoyl]amino]-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] acetate
• SMILES: CCC(C)(C)c1ccc(OCC(=O)Nc2ccc(C(=O)Nc3cc(OC(C)=O)n(-c4c(Cl)cc(Cl)cc4Cl)n3)cc2)c(C(C)(C)CC)c1
• InChI: InChI=1S/C36H39Cl3N4O5/c1-8-35(4,5)23-12-15-29(26(16-23)36(6,7)9-2)47-20-31(45)40-25-13-10-22(11-14-25)34(46)41-30-19-32(48-21(3)44)43(42-30)33-27(38)17-24(37)18-28(33)39/h10-19H,8-9,20H2,1-7H3,(H,40,45)(H,41,42,46)
• InChIKey: NRNXIYKKJAMQOA-UHFFFAOYSA-N
• XLogP: 9.40
• TPSA: 111.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.09
LogP ≤ 5	9.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-[[4-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]benzoyl]amino]-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] acetate?

The IUPAC name of [3-[[4-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]benzoyl]amino]-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] acetate (CID 56841455) is [3-[[4-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]benzoyl]amino]-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] acetate.

What is the SMILES notation for [3-[[4-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]benzoyl]amino]-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] acetate?

The canonical SMILES for [3-[[4-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]benzoyl]amino]-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] acetate is CCC(C)(C)c1ccc(OCC(=O)Nc2ccc(C(=O)Nc3cc(OC(C)=O)n(-c4c(Cl)cc(Cl)cc4Cl)n3)cc2)c(C(C)(C)CC)c1.

What is the InChIKey of [3-[[4-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]benzoyl]amino]-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] acetate?

The InChIKey is NRNXIYKKJAMQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39Cl3N4O5/c1-8-35(4,5)23-12-15-29(26(16-23)36(6,7)9-2)47-20-31(45)40-25-13-10-22(11-14-25)34(46)41-30-19-32(48-21(3)44)43(42-30)33-27(38)17-24(37)18-28(33)39/h10-19H,8-9,20H2,1-7H3,(H,40,45)(H,41,42,46).

What are the key properties of [3-[[4-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]benzoyl]amino]-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] acetate?

[3-[[4-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]benzoyl]amino]-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] acetate has a molecular weight of 714.09 g/mol, XLogP of 9.40, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[4-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]benzoyl]amino]-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] acetate is sourced from PubChem (CID 56841455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).