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

C38H43Cl3N4O5 — CID 102060397

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

[3-[[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]benzoyl]amino]-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] acetate (PubChem CID 102060397) has the molecular formula C38H43Cl3N4O5 and a molecular weight of 742.14 g/mol. Its IUPAC name is [3-[[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]benzoyl]amino]-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] acetate.

Molecular Properties

• Compound Name: [3-[[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]benzoyl]amino]-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] acetate
• PubChem CID: 102060397
• Molecular Formula: C38H43Cl3N4O5
• Molecular Weight: 742.14 g/mol
• Exact Mass: 740.23
• IUPAC Name: [3-[[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]benzoyl]amino]-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] acetate
• SMILES: CCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1cccc(C(=O)Nc2cc(OC(C)=O)n(-c3c(Cl)cc(Cl)cc3Cl)n2)c1
• InChI: InChI=1S/C38H43Cl3N4O5/c1-9-30(50-31-16-15-24(37(5,6)10-2)18-27(31)38(7,8)11-3)36(48)42-26-14-12-13-23(17-26)35(47)43-32-21-33(49-22(4)46)45(44-32)34-28(40)19-25(39)20-29(34)41/h12-21,30H,9-11H2,1-8H3,(H,42,48)(H,43,44,47)
• InChIKey: VSHOPRBXWCWFPF-UHFFFAOYSA-N
• XLogP: 10.18
• TPSA: 111.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.14
LogP ≤ 5	10.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [3-[[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]benzoyl]amino]-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] acetate (CID 102060397) is [3-[[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]benzoyl]amino]-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] acetate.

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

The canonical SMILES for [3-[[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]benzoyl]amino]-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] acetate is CCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1cccc(C(=O)Nc2cc(OC(C)=O)n(-c3c(Cl)cc(Cl)cc3Cl)n2)c1.

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

The InChIKey is VSHOPRBXWCWFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43Cl3N4O5/c1-9-30(50-31-16-15-24(37(5,6)10-2)18-27(31)38(7,8)11-3)36(48)42-26-14-12-13-23(17-26)35(47)43-32-21-33(49-22(4)46)45(44-32)34-28(40)19-25(39)20-29(34)41/h12-21,30H,9-11H2,1-8H3,(H,42,48)(H,43,44,47).

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

[3-[[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]benzoyl]amino]-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] acetate has a molecular weight of 742.14 g/mol, XLogP of 10.18, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]benzoyl]amino]-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] acetate is sourced from PubChem (CID 102060397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).