[(E)-C-[4-(2,2-dimethylpropanoyl)phenyl]-N-methoxycarbonimidoyl] 4-(2,2-dimethylpropanoyl)benzoate

C25H29NO5 — CID 5491458

IUPAC[(E)-C-[4-(2,2-dimethylpropanoyl)phenyl]-N-methoxycarbonimidoyl] 4-(2,2-dimethylpropanoyl)benzoate
SMILESCO/N=C(/OC(=O)c1ccc(C(=O)C(C)(C)C)cc1)c1ccc(C(=O)C(C)(C)C)cc1
InChIInChI=1S/C25H29NO5/c1-24(2,3)20(27)16-8-12-18(13-9-16)22(26-30-7)31-23(29)19-14-10-17(11-15-19)21(28)25(4,5)6/h8-15H,1-7H3/b26-22+
InChIKeyYXIAKADBIZQTQI-XTCLZLMSSA-N
MW423.51 g/mol
LogP5.31
Rot. Bonds5

About [(E)-C-[4-(2,2-dimethylpropanoyl)phenyl]-N-methoxycarbonimidoyl] 4-(2,2-dimethylpropanoyl)benzoate

[(E)-C-[4-(2,2-dimethylpropanoyl)phenyl]-N-methoxycarbonimidoyl] 4-(2,2-dimethylpropanoyl)benzoate (PubChem CID 5491458) has the molecular formula C25H29NO5 and a molecular weight of 423.51 g/mol. Its IUPAC name is [(E)-C-[4-(2,2-dimethylpropanoyl)phenyl]-N-methoxycarbonimidoyl] 4-(2,2-dimethylpropanoyl)benzoate.

Molecular Properties

Compound Name[(E)-C-[4-(2,2-dimethylpropanoyl)phenyl]-N-methoxycarbonimidoyl] 4-(2,2-dimethylpropanoyl)benzoate
PubChem CID5491458
Molecular FormulaC25H29NO5
Molecular Weight423.51 g/mol
Exact Mass423.20
IUPAC Name[(E)-C-[4-(2,2-dimethylpropanoyl)phenyl]-N-methoxycarbonimidoyl] 4-(2,2-dimethylpropanoyl)benzoate
SMILESCO/N=C(/OC(=O)c1ccc(C(=O)C(C)(C)C)cc1)c1ccc(C(=O)C(C)(C)C)cc1
InChIInChI=1S/C25H29NO5/c1-24(2,3)20(27)16-8-12-18(13-9-16)22(26-30-7)31-23(29)19-14-10-17(11-15-19)21(28)25(4,5)6/h8-15H,1-7H3/b26-22+
InChIKeyYXIAKADBIZQTQI-XTCLZLMSSA-N
XLogP5.31
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.51
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 [(E)-C-[4-(2,2-dimethylpropanoyl)phenyl]-N-methoxycarbonimidoyl] 4-(2,2-dimethylpropanoyl)benzoate?
The IUPAC name of [(E)-C-[4-(2,2-dimethylpropanoyl)phenyl]-N-methoxycarbonimidoyl] 4-(2,2-dimethylpropanoyl)benzoate (CID 5491458) is [(E)-C-[4-(2,2-dimethylpropanoyl)phenyl]-N-methoxycarbonimidoyl] 4-(2,2-dimethylpropanoyl)benzoate.
What is the SMILES notation for [(E)-C-[4-(2,2-dimethylpropanoyl)phenyl]-N-methoxycarbonimidoyl] 4-(2,2-dimethylpropanoyl)benzoate?
The canonical SMILES for [(E)-C-[4-(2,2-dimethylpropanoyl)phenyl]-N-methoxycarbonimidoyl] 4-(2,2-dimethylpropanoyl)benzoate is CO/N=C(/OC(=O)c1ccc(C(=O)C(C)(C)C)cc1)c1ccc(C(=O)C(C)(C)C)cc1.
What is the InChIKey of [(E)-C-[4-(2,2-dimethylpropanoyl)phenyl]-N-methoxycarbonimidoyl] 4-(2,2-dimethylpropanoyl)benzoate?
The InChIKey is YXIAKADBIZQTQI-XTCLZLMSSA-N. The full InChI is InChI=1S/C25H29NO5/c1-24(2,3)20(27)16-8-12-18(13-9-16)22(26-30-7)31-23(29)19-14-10-17(11-15-19)21(28)25(4,5)6/h8-15H,1-7H3/b26-22+.
What are the key properties of [(E)-C-[4-(2,2-dimethylpropanoyl)phenyl]-N-methoxycarbonimidoyl] 4-(2,2-dimethylpropanoyl)benzoate?
[(E)-C-[4-(2,2-dimethylpropanoyl)phenyl]-N-methoxycarbonimidoyl] 4-(2,2-dimethylpropanoyl)benzoate has a molecular weight of 423.51 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-C-[4-(2,2-dimethylpropanoyl)phenyl]-N-methoxycarbonimidoyl] 4-(2,2-dimethylpropanoyl)benzoate is sourced from PubChem (CID 5491458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).