[3-benzylimino-2-(4-methylphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] benzoate

C29H31NO4 — CID 138969370

IUPAC[3-benzylimino-2-(4-methylphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] benzoate
SMILESCc1ccc(C(C)(OC(=O)c2ccccc2)/C(=N/Cc2ccccc2)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C29H31NO4/c1-21-16-18-24(19-17-21)29(5,34-26(31)23-14-10-7-11-15-23)25(27(32)33-28(2,3)4)30-20-22-12-8-6-9-13-22/h6-19H,20H2,1-5H3/b30-25+
InChIKeyQYNMOKWZGRHRSZ-QCWLDUFUSA-N
MW457.57 g/mol
LogP6.05
Rot. Bonds7

About [3-benzylimino-2-(4-methylphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] benzoate

[3-benzylimino-2-(4-methylphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] benzoate (PubChem CID 138969370) has the molecular formula C29H31NO4 and a molecular weight of 457.57 g/mol. Its IUPAC name is [3-benzylimino-2-(4-methylphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] benzoate.

Molecular Properties

Compound Name[3-benzylimino-2-(4-methylphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] benzoate
PubChem CID138969370
Molecular FormulaC29H31NO4
Molecular Weight457.57 g/mol
Exact Mass457.23
IUPAC Name[3-benzylimino-2-(4-methylphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] benzoate
SMILESCc1ccc(C(C)(OC(=O)c2ccccc2)/C(=N/Cc2ccccc2)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C29H31NO4/c1-21-16-18-24(19-17-21)29(5,34-26(31)23-14-10-7-11-15-23)25(27(32)33-28(2,3)4)30-20-22-12-8-6-9-13-22/h6-19H,20H2,1-5H3/b30-25+
InChIKeyQYNMOKWZGRHRSZ-QCWLDUFUSA-N
XLogP6.05
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 56.05
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-2-(4-methylphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] benzoate?
The IUPAC name of [3-benzylimino-2-(4-methylphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] benzoate (CID 138969370) is [3-benzylimino-2-(4-methylphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] benzoate.
What is the SMILES notation for [3-benzylimino-2-(4-methylphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] benzoate?
The canonical SMILES for [3-benzylimino-2-(4-methylphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] benzoate is Cc1ccc(C(C)(OC(=O)c2ccccc2)/C(=N/Cc2ccccc2)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of [3-benzylimino-2-(4-methylphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] benzoate?
The InChIKey is QYNMOKWZGRHRSZ-QCWLDUFUSA-N. The full InChI is InChI=1S/C29H31NO4/c1-21-16-18-24(19-17-21)29(5,34-26(31)23-14-10-7-11-15-23)25(27(32)33-28(2,3)4)30-20-22-12-8-6-9-13-22/h6-19H,20H2,1-5H3/b30-25+.
What are the key properties of [3-benzylimino-2-(4-methylphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] benzoate?
[3-benzylimino-2-(4-methylphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] benzoate has a molecular weight of 457.57 g/mol, XLogP of 6.05, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-benzylimino-2-(4-methylphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] benzoate is sourced from PubChem (CID 138969370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).