[(Z)-C-[4-(2,2-dimethylpropanoyl)phenyl]-N-(2-hydroxyethoxy)carbonimidoyl] 4-(2,2-dimethylpropanoyl)benzoate

C26H31NO6 — CID 10742321

IUPAC[(Z)-C-[4-(2,2-dimethylpropanoyl)phenyl]-N-(2-hydroxyethoxy)carbonimidoyl] 4-(2,2-dimethylpropanoyl)benzoate
SMILESCC(C)(C)C(=O)c1ccc(C(=O)O/C(=N\OCCO)c2ccc(C(=O)C(C)(C)C)cc2)cc1
InChIInChI=1S/C26H31NO6/c1-25(2,3)21(29)17-7-11-19(12-8-17)23(27-32-16-15-28)33-24(31)20-13-9-18(10-14-20)22(30)26(4,5)6/h7-14,28H,15-16H2,1-6H3/b27-23-
InChIKeyNLCGTLYFINISRG-VYIQYICTSA-N
MW453.54 g/mol
LogP4.67
Rot. Bonds7

About [(Z)-C-[4-(2,2-dimethylpropanoyl)phenyl]-N-(2-hydroxyethoxy)carbonimidoyl] 4-(2,2-dimethylpropanoyl)benzoate

[(Z)-C-[4-(2,2-dimethylpropanoyl)phenyl]-N-(2-hydroxyethoxy)carbonimidoyl] 4-(2,2-dimethylpropanoyl)benzoate (PubChem CID 10742321) has the molecular formula C26H31NO6 and a molecular weight of 453.54 g/mol. Its IUPAC name is [(Z)-C-[4-(2,2-dimethylpropanoyl)phenyl]-N-(2-hydroxyethoxy)carbonimidoyl] 4-(2,2-dimethylpropanoyl)benzoate.

Molecular Properties

Compound Name[(Z)-C-[4-(2,2-dimethylpropanoyl)phenyl]-N-(2-hydroxyethoxy)carbonimidoyl] 4-(2,2-dimethylpropanoyl)benzoate
PubChem CID10742321
Molecular FormulaC26H31NO6
Molecular Weight453.54 g/mol
Exact Mass453.22
IUPAC Name[(Z)-C-[4-(2,2-dimethylpropanoyl)phenyl]-N-(2-hydroxyethoxy)carbonimidoyl] 4-(2,2-dimethylpropanoyl)benzoate
SMILESCC(C)(C)C(=O)c1ccc(C(=O)O/C(=N\OCCO)c2ccc(C(=O)C(C)(C)C)cc2)cc1
InChIInChI=1S/C26H31NO6/c1-25(2,3)21(29)17-7-11-19(12-8-17)23(27-32-16-15-28)33-24(31)20-13-9-18(10-14-20)22(30)26(4,5)6/h7-14,28H,15-16H2,1-6H3/b27-23-
InChIKeyNLCGTLYFINISRG-VYIQYICTSA-N
XLogP4.67
TPSA102.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 [(Z)-C-[4-(2,2-dimethylpropanoyl)phenyl]-N-(2-hydroxyethoxy)carbonimidoyl] 4-(2,2-dimethylpropanoyl)benzoate?
The IUPAC name of [(Z)-C-[4-(2,2-dimethylpropanoyl)phenyl]-N-(2-hydroxyethoxy)carbonimidoyl] 4-(2,2-dimethylpropanoyl)benzoate (CID 10742321) is [(Z)-C-[4-(2,2-dimethylpropanoyl)phenyl]-N-(2-hydroxyethoxy)carbonimidoyl] 4-(2,2-dimethylpropanoyl)benzoate.
What is the SMILES notation for [(Z)-C-[4-(2,2-dimethylpropanoyl)phenyl]-N-(2-hydroxyethoxy)carbonimidoyl] 4-(2,2-dimethylpropanoyl)benzoate?
The canonical SMILES for [(Z)-C-[4-(2,2-dimethylpropanoyl)phenyl]-N-(2-hydroxyethoxy)carbonimidoyl] 4-(2,2-dimethylpropanoyl)benzoate is CC(C)(C)C(=O)c1ccc(C(=O)O/C(=N\OCCO)c2ccc(C(=O)C(C)(C)C)cc2)cc1.
What is the InChIKey of [(Z)-C-[4-(2,2-dimethylpropanoyl)phenyl]-N-(2-hydroxyethoxy)carbonimidoyl] 4-(2,2-dimethylpropanoyl)benzoate?
The InChIKey is NLCGTLYFINISRG-VYIQYICTSA-N. The full InChI is InChI=1S/C26H31NO6/c1-25(2,3)21(29)17-7-11-19(12-8-17)23(27-32-16-15-28)33-24(31)20-13-9-18(10-14-20)22(30)26(4,5)6/h7-14,28H,15-16H2,1-6H3/b27-23-.
What are the key properties of [(Z)-C-[4-(2,2-dimethylpropanoyl)phenyl]-N-(2-hydroxyethoxy)carbonimidoyl] 4-(2,2-dimethylpropanoyl)benzoate?
[(Z)-C-[4-(2,2-dimethylpropanoyl)phenyl]-N-(2-hydroxyethoxy)carbonimidoyl] 4-(2,2-dimethylpropanoyl)benzoate has a molecular weight of 453.54 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-C-[4-(2,2-dimethylpropanoyl)phenyl]-N-(2-hydroxyethoxy)carbonimidoyl] 4-(2,2-dimethylpropanoyl)benzoate is sourced from PubChem (CID 10742321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).