propan-2-yl (E)-4-[(2-methylphenyl)methylimino]but-2-enoate

C15H19NO2 — CID 154719691

IUPACpropan-2-yl (E)-4-[(2-methylphenyl)methylimino]but-2-enoate
SMILESCc1ccccc1C/N=C/C=C/C(=O)OC(C)C
InChIInChI=1S/C15H19NO2/c1-12(2)18-15(17)9-6-10-16-11-14-8-5-4-7-13(14)3/h4-10,12H,11H2,1-3H3/b9-6+,16-10+
InChIKeyKKMJCMBQOOXTNR-FYGXEABWSA-N
MW245.32 g/mol
LogP3.07
Rot. Bonds5

About propan-2-yl (E)-4-[(2-methylphenyl)methylimino]but-2-enoate

propan-2-yl (E)-4-[(2-methylphenyl)methylimino]but-2-enoate (PubChem CID 154719691) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is propan-2-yl (E)-4-[(2-methylphenyl)methylimino]but-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-4-[(2-methylphenyl)methylimino]but-2-enoate
PubChem CID154719691
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Namepropan-2-yl (E)-4-[(2-methylphenyl)methylimino]but-2-enoate
SMILESCc1ccccc1C/N=C/C=C/C(=O)OC(C)C
InChIInChI=1S/C15H19NO2/c1-12(2)18-15(17)9-6-10-16-11-14-8-5-4-7-13(14)3/h4-10,12H,11H2,1-3H3/b9-6+,16-10+
InChIKeyKKMJCMBQOOXTNR-FYGXEABWSA-N
XLogP3.07
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 53.07
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

propan-2-yl (E)-4-[[2-(trifluoromethyl)phenyl]methylimino]but-2-enoate
CID 154719335
3-Ethoxy-5-methyl-1H-2-benzazepine
CID 15047404
ethyl (E)-4-benzhydryliminobut-2-enoate
CID 11266353
butyl (E)-3-[2-[(dimethylamino)methyl]phenyl]prop-2-enoate
CID 102087784
propan-2-yl (E)-4-benzyliminobut-2-enoate
CID 102531201
ethyl (E)-3-benzyl-4-(1-phenylethylimino)pent-2-enoate
CID 134923810
ethyl (E)-3-methyl-4-(1-phenylethylimino)pent-2-enoate
CID 134924977
propan-2-yl (E)-4-[(4-methylphenyl)methylimino]but-2-enoate
CID 154718813
5-[(1S)-1-phenylethyl]iminofuran-2-one
CID 164680686
(2S)-N-benzyl-2-[[(E)-but-2-enoyl]oxymethyl]-2-fluorobutan-1-imine oxide
CID 11022728
(2S)-N-benzyl-3-[(E)-but-2-enoyl]oxy-2-fluoro-2-methylpropan-1-imine oxide
CID 177418619
ethyl (E,2E)-5-benzylimino-2-(1-hydroxyethylidene)pent-3-enoate
CID 135493326

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (E)-4-[(2-methylphenyl)methylimino]but-2-enoate?
The IUPAC name of propan-2-yl (E)-4-[(2-methylphenyl)methylimino]but-2-enoate (CID 154719691) is propan-2-yl (E)-4-[(2-methylphenyl)methylimino]but-2-enoate.
What is the SMILES notation for propan-2-yl (E)-4-[(2-methylphenyl)methylimino]but-2-enoate?
The canonical SMILES for propan-2-yl (E)-4-[(2-methylphenyl)methylimino]but-2-enoate is Cc1ccccc1C/N=C/C=C/C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (E)-4-[(2-methylphenyl)methylimino]but-2-enoate?
The InChIKey is KKMJCMBQOOXTNR-FYGXEABWSA-N. The full InChI is InChI=1S/C15H19NO2/c1-12(2)18-15(17)9-6-10-16-11-14-8-5-4-7-13(14)3/h4-10,12H,11H2,1-3H3/b9-6+,16-10+.
What are the key properties of propan-2-yl (E)-4-[(2-methylphenyl)methylimino]but-2-enoate?
propan-2-yl (E)-4-[(2-methylphenyl)methylimino]but-2-enoate has a molecular weight of 245.32 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E)-4-[(2-methylphenyl)methylimino]but-2-enoate is sourced from PubChem (CID 154719691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).