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

C40H44Cl4N6O4 — CID 20556953

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

[3-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chloroanilino]-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] acetate (PubChem CID 20556953) has the molecular formula C40H44Cl4N6O4 and a molecular weight of 814.64 g/mol. Its IUPAC name is [3-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chloroanilino]-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] acetate.

Molecular Properties

• Compound Name: [3-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chloroanilino]-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] acetate
• PubChem CID: 20556953
• Molecular Formula: C40H44Cl4N6O4
• Molecular Weight: 814.64 g/mol
• Exact Mass: 812.22
• IUPAC Name: [3-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chloroanilino]-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] acetate
• SMILES: CCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccc(Cl)c(Nc2nn(-c3c(Cl)cc(Cl)cc3Cl)c(OC(C)=O)c2-n2cccn2)c1
• InChI: InChI=1S/C40H44Cl4N6O4/c1-9-32(54-33-16-13-24(39(5,6)10-2)19-27(33)40(7,8)11-3)37(52)46-26-14-15-28(42)31(22-26)47-36-35(49-18-12-17-45-49)38(53-23(4)51)50(48-36)34-29(43)20-25(41)21-30(34)44/h12-22,32H,9-11H2,1-8H3,(H,46,52)(H,47,48)
• InChIKey: SKBKNYHRODRDQX-UHFFFAOYSA-N
• XLogP: 11.51
• TPSA: 112.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.64
LogP ≤ 5	11.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [3-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chloroanilino]-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] acetate (CID 20556953) is [3-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chloroanilino]-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] acetate.

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

The canonical SMILES for [3-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chloroanilino]-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] acetate is CCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccc(Cl)c(Nc2nn(-c3c(Cl)cc(Cl)cc3Cl)c(OC(C)=O)c2-n2cccn2)c1.

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

The InChIKey is SKBKNYHRODRDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44Cl4N6O4/c1-9-32(54-33-16-13-24(39(5,6)10-2)19-27(33)40(7,8)11-3)37(52)46-26-14-15-28(42)31(22-26)47-36-35(49-18-12-17-45-49)38(53-23(4)51)50(48-36)34-29(43)20-25(41)21-30(34)44/h12-22,32H,9-11H2,1-8H3,(H,46,52)(H,47,48).

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

[3-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chloroanilino]-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] acetate has a molecular weight of 814.64 g/mol, XLogP of 11.51, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chloroanilino]-4-pyrazol-1-yl-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] acetate is sourced from PubChem (CID 20556953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).