[3-benzylimino-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutan-2-yl] benzoate

C28H29NO4 — CID 138969377

IUPAC[3-benzylimino-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutan-2-yl] benzoate
SMILESCC(C)(C)OC(=O)/C(=N\Cc1ccccc1)C(C)(OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C28H29NO4/c1-27(2,3)32-26(31)24(29-20-21-14-8-5-9-15-21)28(4,23-18-12-7-13-19-23)33-25(30)22-16-10-6-11-17-22/h5-19H,20H2,1-4H3/b29-24+
InChIKeyDVTSZFGBPDIMHC-RMLRFSFXSA-N
MW443.54 g/mol
LogP5.74
Rot. Bonds7

About [3-benzylimino-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutan-2-yl] benzoate

[3-benzylimino-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutan-2-yl] benzoate (PubChem CID 138969377) has the molecular formula C28H29NO4 and a molecular weight of 443.54 g/mol. Its IUPAC name is [3-benzylimino-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutan-2-yl] benzoate.

Molecular Properties

Compound Name[3-benzylimino-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutan-2-yl] benzoate
PubChem CID138969377
Molecular FormulaC28H29NO4
Molecular Weight443.54 g/mol
Exact Mass443.21
IUPAC Name[3-benzylimino-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutan-2-yl] benzoate
SMILESCC(C)(C)OC(=O)/C(=N\Cc1ccccc1)C(C)(OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C28H29NO4/c1-27(2,3)32-26(31)24(29-20-21-14-8-5-9-15-21)28(4,23-18-12-7-13-19-23)33-25(30)22-16-10-6-11-17-22/h5-19H,20H2,1-4H3/b29-24+
InChIKeyDVTSZFGBPDIMHC-RMLRFSFXSA-N
XLogP5.74
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.54
LogP ≤ 55.74
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 [3-benzylimino-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutan-2-yl] benzoate?
The IUPAC name of [3-benzylimino-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutan-2-yl] benzoate (CID 138969377) is [3-benzylimino-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutan-2-yl] benzoate.
What is the SMILES notation for [3-benzylimino-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutan-2-yl] benzoate?
The canonical SMILES for [3-benzylimino-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutan-2-yl] benzoate is CC(C)(C)OC(=O)/C(=N\Cc1ccccc1)C(C)(OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [3-benzylimino-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutan-2-yl] benzoate?
The InChIKey is DVTSZFGBPDIMHC-RMLRFSFXSA-N. The full InChI is InChI=1S/C28H29NO4/c1-27(2,3)32-26(31)24(29-20-21-14-8-5-9-15-21)28(4,23-18-12-7-13-19-23)33-25(30)22-16-10-6-11-17-22/h5-19H,20H2,1-4H3/b29-24+.
What are the key properties of [3-benzylimino-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutan-2-yl] benzoate?
[3-benzylimino-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutan-2-yl] benzoate has a molecular weight of 443.54 g/mol, XLogP of 5.74, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-benzylimino-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutan-2-yl] benzoate is sourced from PubChem (CID 138969377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).