tert-butyl 2-[4-[[N-butanoyl-5-(1-methylbenzimidazol-2-yl)-2-nitroanilino]methyl]phenyl]benzoate

C36H36N4O5 — CID 57158497

IUPACtert-butyl 2-[4-[[N-butanoyl-5-(1-methylbenzimidazol-2-yl)-2-nitroanilino]methyl]phenyl]benzoate
SMILESCCCC(=O)N(Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1)c1cc(-c2nc3ccccc3n2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C36H36N4O5/c1-6-11-33(41)39(23-24-16-18-25(19-17-24)27-12-7-8-13-28(27)35(42)45-36(2,3)4)32-22-26(20-21-31(32)40(43)44)34-37-29-14-9-10-15-30(29)38(34)5/h7-10,12-22H,6,11,23H2,1-5H3
InChIKeyYUTHCIJDMPEZQU-UHFFFAOYSA-N
MW604.71 g/mol
LogP8.10
Rot. Bonds9

About tert-butyl 2-[4-[[N-butanoyl-5-(1-methylbenzimidazol-2-yl)-2-nitroanilino]methyl]phenyl]benzoate

tert-butyl 2-[4-[[N-butanoyl-5-(1-methylbenzimidazol-2-yl)-2-nitroanilino]methyl]phenyl]benzoate (PubChem CID 57158497) has the molecular formula C36H36N4O5 and a molecular weight of 604.71 g/mol. Its IUPAC name is tert-butyl 2-[4-[[N-butanoyl-5-(1-methylbenzimidazol-2-yl)-2-nitroanilino]methyl]phenyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[N-butanoyl-5-(1-methylbenzimidazol-2-yl)-2-nitroanilino]methyl]phenyl]benzoate
PubChem CID57158497
Molecular FormulaC36H36N4O5
Molecular Weight604.71 g/mol
Exact Mass604.27
IUPAC Nametert-butyl 2-[4-[[N-butanoyl-5-(1-methylbenzimidazol-2-yl)-2-nitroanilino]methyl]phenyl]benzoate
SMILESCCCC(=O)N(Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1)c1cc(-c2nc3ccccc3n2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C36H36N4O5/c1-6-11-33(41)39(23-24-16-18-25(19-17-24)27-12-7-8-13-28(27)35(42)45-36(2,3)4)32-22-26(20-21-31(32)40(43)44)34-37-29-14-9-10-15-30(29)38(34)5/h7-10,12-22H,6,11,23H2,1-5H3
InChIKeyYUTHCIJDMPEZQU-UHFFFAOYSA-N
XLogP8.10
TPSA107.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.71
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[N-butanoyl-5-(1-methylbenzimidazol-2-yl)-2-nitroanilino]methyl]phenyl]benzoate?
The IUPAC name of tert-butyl 2-[4-[[N-butanoyl-5-(1-methylbenzimidazol-2-yl)-2-nitroanilino]methyl]phenyl]benzoate (CID 57158497) is tert-butyl 2-[4-[[N-butanoyl-5-(1-methylbenzimidazol-2-yl)-2-nitroanilino]methyl]phenyl]benzoate.
What is the SMILES notation for tert-butyl 2-[4-[[N-butanoyl-5-(1-methylbenzimidazol-2-yl)-2-nitroanilino]methyl]phenyl]benzoate?
The canonical SMILES for tert-butyl 2-[4-[[N-butanoyl-5-(1-methylbenzimidazol-2-yl)-2-nitroanilino]methyl]phenyl]benzoate is CCCC(=O)N(Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1)c1cc(-c2nc3ccccc3n2C)ccc1[N+](=O)[O-].
What is the InChIKey of tert-butyl 2-[4-[[N-butanoyl-5-(1-methylbenzimidazol-2-yl)-2-nitroanilino]methyl]phenyl]benzoate?
The InChIKey is YUTHCIJDMPEZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N4O5/c1-6-11-33(41)39(23-24-16-18-25(19-17-24)27-12-7-8-13-28(27)35(42)45-36(2,3)4)32-22-26(20-21-31(32)40(43)44)34-37-29-14-9-10-15-30(29)38(34)5/h7-10,12-22H,6,11,23H2,1-5H3.
What are the key properties of tert-butyl 2-[4-[[N-butanoyl-5-(1-methylbenzimidazol-2-yl)-2-nitroanilino]methyl]phenyl]benzoate?
tert-butyl 2-[4-[[N-butanoyl-5-(1-methylbenzimidazol-2-yl)-2-nitroanilino]methyl]phenyl]benzoate has a molecular weight of 604.71 g/mol, XLogP of 8.10, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[N-butanoyl-5-(1-methylbenzimidazol-2-yl)-2-nitroanilino]methyl]phenyl]benzoate is sourced from PubChem (CID 57158497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).