2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[1,3-dioxo-2-[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]isoindol-5-yl]butanamide

C37H39Cl3N4O5 — CID 21436970

About 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[1,3-dioxo-2-[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]isoindol-5-yl]butanamide

2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[1,3-dioxo-2-[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]isoindol-5-yl]butanamide (PubChem CID 21436970) has the molecular formula C37H39Cl3N4O5 and a molecular weight of 726.10 g/mol. Its IUPAC name is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[1,3-dioxo-2-[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]isoindol-5-yl]butanamide.

Molecular Properties

• Compound Name: 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[1,3-dioxo-2-[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]isoindol-5-yl]butanamide
• PubChem CID: 21436970
• Molecular Formula: C37H39Cl3N4O5
• Molecular Weight: 726.10 g/mol
• Exact Mass: 724.20
• IUPAC Name: 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[1,3-dioxo-2-[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]isoindol-5-yl]butanamide
• SMILES: CCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccc2c(c1)C(=O)N(c1cc(=O)n(-c3c(Cl)cc(Cl)cc3Cl)[nH]1)C2=O
• InChI: InChI=1S/C37H39Cl3N4O5/c1-8-28(49-29-14-11-20(36(4,5)9-2)15-25(29)37(6,7)10-3)33(46)41-22-12-13-23-24(18-22)35(48)43(34(23)47)30-19-31(45)44(42-30)32-26(39)16-21(38)17-27(32)40/h11-19,28,42H,8-10H2,1-7H3,(H,41,46)
• InChIKey: VVVDMZVLUIUVJM-UHFFFAOYSA-N
• XLogP: 9.10
• TPSA: 113.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.10
LogP ≤ 5	9.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[1,3-dioxo-2-[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]isoindol-5-yl]butanamide (CID 21436970) is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[1,3-dioxo-2-[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]isoindol-5-yl]butanamide.

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

The canonical SMILES for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[1,3-dioxo-2-[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]isoindol-5-yl]butanamide is CCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccc2c(c1)C(=O)N(c1cc(=O)n(-c3c(Cl)cc(Cl)cc3Cl)[nH]1)C2=O.

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

The InChIKey is VVVDMZVLUIUVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39Cl3N4O5/c1-8-28(49-29-14-11-20(36(4,5)9-2)15-25(29)37(6,7)10-3)33(46)41-22-12-13-23-24(18-22)35(48)43(34(23)47)30-19-31(45)44(42-30)32-26(39)16-21(38)17-27(32)40/h11-19,28,42H,8-10H2,1-7H3,(H,41,46).

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

2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[1,3-dioxo-2-[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]isoindol-5-yl]butanamide has a molecular weight of 726.10 g/mol, XLogP of 9.10, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[1,3-dioxo-2-[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]isoindol-5-yl]butanamide is sourced from PubChem (CID 21436970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).