methyl 4-(benzyliminomethyl)benzoate

C16H15NO2 — CID 11644532

IUPACmethyl 4-(benzyliminomethyl)benzoate
SMILESCOC(=O)c1ccc(/C=N/Cc2ccccc2)cc1
InChIInChI=1S/C16H15NO2/c1-19-16(18)15-9-7-14(8-10-15)12-17-11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3/b17-12+
InChIKeyYDYRFHHQQROWSQ-SFQUDFHCSA-N
MW253.30 g/mol
LogP3.09
Rot. Bonds4

About methyl 4-(benzyliminomethyl)benzoate

methyl 4-(benzyliminomethyl)benzoate (PubChem CID 11644532) has the molecular formula C16H15NO2 and a molecular weight of 253.30 g/mol. Its IUPAC name is methyl 4-(benzyliminomethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(benzyliminomethyl)benzoate
PubChem CID11644532
Molecular FormulaC16H15NO2
Molecular Weight253.30 g/mol
Exact Mass253.11
IUPAC Namemethyl 4-(benzyliminomethyl)benzoate
SMILESCOC(=O)c1ccc(/C=N/Cc2ccccc2)cc1
InChIInChI=1S/C16H15NO2/c1-19-16(18)15-9-7-14(8-10-15)12-17-11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3/b17-12+
InChIKeyYDYRFHHQQROWSQ-SFQUDFHCSA-N
XLogP3.09
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 methyl 4-(benzyliminomethyl)benzoate?
The IUPAC name of methyl 4-(benzyliminomethyl)benzoate (CID 11644532) is methyl 4-(benzyliminomethyl)benzoate.
What is the SMILES notation for methyl 4-(benzyliminomethyl)benzoate?
The canonical SMILES for methyl 4-(benzyliminomethyl)benzoate is COC(=O)c1ccc(/C=N/Cc2ccccc2)cc1.
What is the InChIKey of methyl 4-(benzyliminomethyl)benzoate?
The InChIKey is YDYRFHHQQROWSQ-SFQUDFHCSA-N. The full InChI is InChI=1S/C16H15NO2/c1-19-16(18)15-9-7-14(8-10-15)12-17-11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3/b17-12+.
What are the key properties of methyl 4-(benzyliminomethyl)benzoate?
methyl 4-(benzyliminomethyl)benzoate has a molecular weight of 253.30 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(benzyliminomethyl)benzoate is sourced from PubChem (CID 11644532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).