[2-benzylimino-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpentan-3-yl] benzoate

C29H31NO4 — CID 138969368

IUPAC[2-benzylimino-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpentan-3-yl] benzoate
SMILESCCC(OC(=O)c1ccccc1)(/C(=N/Cc1ccccc1)C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C29H31NO4/c1-5-29(24-19-13-8-14-20-24,34-26(31)23-17-11-7-12-18-23)25(27(32)33-28(2,3)4)30-21-22-15-9-6-10-16-22/h6-20H,5,21H2,1-4H3/b30-25+
InChIKeyVKVGZTUWXHGUOW-QCWLDUFUSA-N
MW457.57 g/mol
LogP6.13
Rot. Bonds8

About [2-benzylimino-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpentan-3-yl] benzoate

[2-benzylimino-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpentan-3-yl] benzoate (PubChem CID 138969368) has the molecular formula C29H31NO4 and a molecular weight of 457.57 g/mol. Its IUPAC name is [2-benzylimino-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpentan-3-yl] benzoate.

Molecular Properties

Compound Name[2-benzylimino-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpentan-3-yl] benzoate
PubChem CID138969368
Molecular FormulaC29H31NO4
Molecular Weight457.57 g/mol
Exact Mass457.23
IUPAC Name[2-benzylimino-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpentan-3-yl] benzoate
SMILESCCC(OC(=O)c1ccccc1)(/C(=N/Cc1ccccc1)C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C29H31NO4/c1-5-29(24-19-13-8-14-20-24,34-26(31)23-17-11-7-12-18-23)25(27(32)33-28(2,3)4)30-21-22-15-9-6-10-16-22/h6-20H,5,21H2,1-4H3/b30-25+
InChIKeyVKVGZTUWXHGUOW-QCWLDUFUSA-N
XLogP6.13
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-benzylimino-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpentan-3-yl] benzoate?
The IUPAC name of [2-benzylimino-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpentan-3-yl] benzoate (CID 138969368) is [2-benzylimino-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpentan-3-yl] benzoate.
What is the SMILES notation for [2-benzylimino-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpentan-3-yl] benzoate?
The canonical SMILES for [2-benzylimino-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpentan-3-yl] benzoate is CCC(OC(=O)c1ccccc1)(/C(=N/Cc1ccccc1)C(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of [2-benzylimino-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpentan-3-yl] benzoate?
The InChIKey is VKVGZTUWXHGUOW-QCWLDUFUSA-N. The full InChI is InChI=1S/C29H31NO4/c1-5-29(24-19-13-8-14-20-24,34-26(31)23-17-11-7-12-18-23)25(27(32)33-28(2,3)4)30-21-22-15-9-6-10-16-22/h6-20H,5,21H2,1-4H3/b30-25+.
What are the key properties of [2-benzylimino-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpentan-3-yl] benzoate?
[2-benzylimino-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpentan-3-yl] benzoate has a molecular weight of 457.57 g/mol, XLogP of 6.13, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-benzylimino-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpentan-3-yl] benzoate is sourced from PubChem (CID 138969368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).