methyl 4-[(4-tert-butylphenyl)methylideneamino]benzoate

C19H21NO2 — CID 45483180

IUPACmethyl 4-[(4-tert-butylphenyl)methylideneamino]benzoate
SMILESCOC(=O)c1ccc(/N=C/c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C19H21NO2/c1-19(2,3)16-9-5-14(6-10-16)13-20-17-11-7-15(8-12-17)18(21)22-4/h5-13H,1-4H3/b20-13+
InChIKeySONMMTHLONHMSH-DEDYPNTBSA-N
MW295.38 g/mol
LogP4.52
Rot. Bonds3

About methyl 4-[(4-tert-butylphenyl)methylideneamino]benzoate

methyl 4-[(4-tert-butylphenyl)methylideneamino]benzoate (PubChem CID 45483180) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is methyl 4-[(4-tert-butylphenyl)methylideneamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-tert-butylphenyl)methylideneamino]benzoate
PubChem CID45483180
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Namemethyl 4-[(4-tert-butylphenyl)methylideneamino]benzoate
SMILESCOC(=O)c1ccc(/N=C/c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C19H21NO2/c1-19(2,3)16-9-5-14(6-10-16)13-20-17-11-7-15(8-12-17)18(21)22-4/h5-13H,1-4H3/b20-13+
InChIKeySONMMTHLONHMSH-DEDYPNTBSA-N
XLogP4.52
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 54.52
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-[(4-tert-butylphenyl)methylideneamino]benzoate?
The IUPAC name of methyl 4-[(4-tert-butylphenyl)methylideneamino]benzoate (CID 45483180) is methyl 4-[(4-tert-butylphenyl)methylideneamino]benzoate.
What is the SMILES notation for methyl 4-[(4-tert-butylphenyl)methylideneamino]benzoate?
The canonical SMILES for methyl 4-[(4-tert-butylphenyl)methylideneamino]benzoate is COC(=O)c1ccc(/N=C/c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of methyl 4-[(4-tert-butylphenyl)methylideneamino]benzoate?
The InChIKey is SONMMTHLONHMSH-DEDYPNTBSA-N. The full InChI is InChI=1S/C19H21NO2/c1-19(2,3)16-9-5-14(6-10-16)13-20-17-11-7-15(8-12-17)18(21)22-4/h5-13H,1-4H3/b20-13+.
What are the key properties of methyl 4-[(4-tert-butylphenyl)methylideneamino]benzoate?
methyl 4-[(4-tert-butylphenyl)methylideneamino]benzoate has a molecular weight of 295.38 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-tert-butylphenyl)methylideneamino]benzoate is sourced from PubChem (CID 45483180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).