tert-butyl (E)-3-[2-[(2-methylphenyl)methylideneamino]phenyl]prop-2-enoate

C21H23NO2 — CID 135079845

IUPACtert-butyl (E)-3-[2-[(2-methylphenyl)methylideneamino]phenyl]prop-2-enoate
SMILESCc1ccccc1/C=N/c1ccccc1/C=C/C(=O)OC(C)(C)C
InChIInChI=1S/C21H23NO2/c1-16-9-5-6-11-18(16)15-22-19-12-8-7-10-17(19)13-14-20(23)24-21(2,3)4/h5-15H,1-4H3/b14-13+,22-15+
InChIKeyHEBNGQPBBKBJCU-NHRABQJNSA-N
MW321.42 g/mol
LogP5.10
Rot. Bonds4

About tert-butyl (E)-3-[2-[(2-methylphenyl)methylideneamino]phenyl]prop-2-enoate

tert-butyl (E)-3-[2-[(2-methylphenyl)methylideneamino]phenyl]prop-2-enoate (PubChem CID 135079845) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is tert-butyl (E)-3-[2-[(2-methylphenyl)methylideneamino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-[2-[(2-methylphenyl)methylideneamino]phenyl]prop-2-enoate
PubChem CID135079845
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Nametert-butyl (E)-3-[2-[(2-methylphenyl)methylideneamino]phenyl]prop-2-enoate
SMILESCc1ccccc1/C=N/c1ccccc1/C=C/C(=O)OC(C)(C)C
InChIInChI=1S/C21H23NO2/c1-16-9-5-6-11-18(16)15-22-19-12-8-7-10-17(19)13-14-20(23)24-21(2,3)4/h5-15H,1-4H3/b14-13+,22-15+
InChIKeyHEBNGQPBBKBJCU-NHRABQJNSA-N
XLogP5.10
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.42
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (E)-3-[2-[[4-(trifluoromethyl)phenyl]methylideneamino]phenyl]prop-2-enoate
CID 42632589
methyl (E)-3-[2-[(4-fluorophenyl)methylideneamino]phenyl]prop-2-enoate
CID 166585794
(E)-3-[2-[(4-fluorophenyl)methylideneamino]phenyl]prop-2-enoic acid
CID 175395967
Isobutyl 4-(4'-phenylbenzylideneamino)cinnamate
CID 129674742
Amyl 2-(4-cyanobenzylideneamino)cinnamate
CID 129680358
Ethyl (3-indolylidene)-acetate
CID 129737599
Methyl pyrrolo carbazole carboxylate
CID 134824107
ethyl (E)-3-[2-(benzylideneamino)phenyl]prop-2-enoate
CID 162400189
CID 178270392
CID 178270392
4-Hydroxy-6-methyl-3-[(2-methylphenyl)iminomethyl]pyran-2-one
CID 135455480
2-methylbutyl (E)-3-[4-[(4-methylphenyl)methylideneamino]phenyl]prop-2-enoate
CID 20667893
2-Methylbutyl 3-[4-[4-[(4-methylphenyl)methylideneamino]phenyl]phenyl]prop-2-enoate
CID 58121589

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-[2-[(2-methylphenyl)methylideneamino]phenyl]prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-[2-[(2-methylphenyl)methylideneamino]phenyl]prop-2-enoate (CID 135079845) is tert-butyl (E)-3-[2-[(2-methylphenyl)methylideneamino]phenyl]prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-[2-[(2-methylphenyl)methylideneamino]phenyl]prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-[2-[(2-methylphenyl)methylideneamino]phenyl]prop-2-enoate is Cc1ccccc1/C=N/c1ccccc1/C=C/C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (E)-3-[2-[(2-methylphenyl)methylideneamino]phenyl]prop-2-enoate?
The InChIKey is HEBNGQPBBKBJCU-NHRABQJNSA-N. The full InChI is InChI=1S/C21H23NO2/c1-16-9-5-6-11-18(16)15-22-19-12-8-7-10-17(19)13-14-20(23)24-21(2,3)4/h5-15H,1-4H3/b14-13+,22-15+.
What are the key properties of tert-butyl (E)-3-[2-[(2-methylphenyl)methylideneamino]phenyl]prop-2-enoate?
tert-butyl (E)-3-[2-[(2-methylphenyl)methylideneamino]phenyl]prop-2-enoate has a molecular weight of 321.42 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-[2-[(2-methylphenyl)methylideneamino]phenyl]prop-2-enoate is sourced from PubChem (CID 135079845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).