tert-butyl 4-(2,4-difluorophenoxy)-2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]benzimidazole-1-carboxylate

C33H35F2N5O6 — CID 170073131

About tert-butyl 4-(2,4-difluorophenoxy)-2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]benzimidazole-1-carboxylate

tert-butyl 4-(2,4-difluorophenoxy)-2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]benzimidazole-1-carboxylate (PubChem CID 170073131) has the molecular formula C33H35F2N5O6 and a molecular weight of 635.67 g/mol. Its IUPAC name is tert-butyl 4-(2,4-difluorophenoxy)-2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]benzimidazole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-(2,4-difluorophenoxy)-2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]benzimidazole-1-carboxylate
• PubChem CID: 170073131
• Molecular Formula: C33H35F2N5O6
• Molecular Weight: 635.67 g/mol
• Exact Mass: 635.26
• IUPAC Name: tert-butyl 4-(2,4-difluorophenoxy)-2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]benzimidazole-1-carboxylate
• SMILES: CN(C)C(=O)/C=C/CCCC(=O)Nc1cccn(Cc2nc3c(Oc4ccc(F)cc4F)cccc3n2C(=O)OC(C)(C)C)c1=O
• InChI: InChI=1S/C33H35F2N5O6/c1-33(2,3)46-32(44)40-24-12-9-13-26(45-25-17-16-21(34)19-22(25)35)30(24)37-27(40)20-39-18-10-11-23(31(39)43)36-28(41)14-7-6-8-15-29(42)38(4)5/h8-13,15-19H,6-7,14,20H2,1-5H3,(H,36,41)/b15-8+
• InChIKey: SBUBXPZTUMNRAE-OVCLIPMQSA-N
• XLogP: 5.85
• TPSA: 124.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.67
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2,4-difluorophenoxy)-2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]benzimidazole-1-carboxylate?

The IUPAC name of tert-butyl 4-(2,4-difluorophenoxy)-2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]benzimidazole-1-carboxylate (CID 170073131) is tert-butyl 4-(2,4-difluorophenoxy)-2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]benzimidazole-1-carboxylate.

What is the SMILES notation for tert-butyl 4-(2,4-difluorophenoxy)-2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]benzimidazole-1-carboxylate?

The canonical SMILES for tert-butyl 4-(2,4-difluorophenoxy)-2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]benzimidazole-1-carboxylate is CN(C)C(=O)/C=C/CCCC(=O)Nc1cccn(Cc2nc3c(Oc4ccc(F)cc4F)cccc3n2C(=O)OC(C)(C)C)c1=O.

What is the InChIKey of tert-butyl 4-(2,4-difluorophenoxy)-2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]benzimidazole-1-carboxylate?

The InChIKey is SBUBXPZTUMNRAE-OVCLIPMQSA-N. The full InChI is InChI=1S/C33H35F2N5O6/c1-33(2,3)46-32(44)40-24-12-9-13-26(45-25-17-16-21(34)19-22(25)35)30(24)37-27(40)20-39-18-10-11-23(31(39)43)36-28(41)14-7-6-8-15-29(42)38(4)5/h8-13,15-19H,6-7,14,20H2,1-5H3,(H,36,41)/b15-8+.

What are the key properties of tert-butyl 4-(2,4-difluorophenoxy)-2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]benzimidazole-1-carboxylate?

tert-butyl 4-(2,4-difluorophenoxy)-2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]benzimidazole-1-carboxylate has a molecular weight of 635.67 g/mol, XLogP of 5.85, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(2,4-difluorophenoxy)-2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]benzimidazole-1-carboxylate is sourced from PubChem (CID 170073131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).