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

C20H23NO2 — CID 59994749

IUPACmethyl 4-[(4-tert-butylphenyl)methyliminomethyl]benzoate
SMILESCOC(=O)c1ccc(/C=N/Cc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C20H23NO2/c1-20(2,3)18-11-7-16(8-12-18)14-21-13-15-5-9-17(10-6-15)19(22)23-4/h5-13H,14H2,1-4H3/b21-13+
InChIKeyTYTTVLFSFPBXAT-FYJGNVAPSA-N
MW309.41 g/mol
LogP4.39
Rot. Bonds4

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

methyl 4-[(4-tert-butylphenyl)methyliminomethyl]benzoate (PubChem CID 59994749) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is methyl 4-[(4-tert-butylphenyl)methyliminomethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-tert-butylphenyl)methyliminomethyl]benzoate
PubChem CID59994749
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Namemethyl 4-[(4-tert-butylphenyl)methyliminomethyl]benzoate
SMILESCOC(=O)c1ccc(/C=N/Cc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C20H23NO2/c1-20(2,3)18-11-7-16(8-12-18)14-21-13-15-5-9-17(10-6-15)19(22)23-4/h5-13H,14H2,1-4H3/b21-13+
InChIKeyTYTTVLFSFPBXAT-FYJGNVAPSA-N
XLogP4.39
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 54.39
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)methyliminomethyl]benzoate?
The IUPAC name of methyl 4-[(4-tert-butylphenyl)methyliminomethyl]benzoate (CID 59994749) is methyl 4-[(4-tert-butylphenyl)methyliminomethyl]benzoate.
What is the SMILES notation for methyl 4-[(4-tert-butylphenyl)methyliminomethyl]benzoate?
The canonical SMILES for methyl 4-[(4-tert-butylphenyl)methyliminomethyl]benzoate is COC(=O)c1ccc(/C=N/Cc2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of methyl 4-[(4-tert-butylphenyl)methyliminomethyl]benzoate?
The InChIKey is TYTTVLFSFPBXAT-FYJGNVAPSA-N. The full InChI is InChI=1S/C20H23NO2/c1-20(2,3)18-11-7-16(8-12-18)14-21-13-15-5-9-17(10-6-15)19(22)23-4/h5-13H,14H2,1-4H3/b21-13+.
What are the key properties of methyl 4-[(4-tert-butylphenyl)methyliminomethyl]benzoate?
methyl 4-[(4-tert-butylphenyl)methyliminomethyl]benzoate has a molecular weight of 309.41 g/mol, XLogP of 4.39, 4 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)methyliminomethyl]benzoate is sourced from PubChem (CID 59994749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).