propan-2-yl (E)-4-benzyliminobut-2-enoate

C14H17NO2 — CID 102531201

IUPACpropan-2-yl (E)-4-benzyliminobut-2-enoate
SMILESCC(C)OC(=O)/C=C/C=N/Cc1ccccc1
InChIInChI=1S/C14H17NO2/c1-12(2)17-14(16)9-6-10-15-11-13-7-4-3-5-8-13/h3-10,12H,11H2,1-2H3/b9-6+,15-10+
InChIKeyIPLCOOFOFPAOHE-UJHPFZFGSA-N
MW231.30 g/mol
LogP2.77
Rot. Bonds5

About propan-2-yl (E)-4-benzyliminobut-2-enoate

propan-2-yl (E)-4-benzyliminobut-2-enoate (PubChem CID 102531201) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is propan-2-yl (E)-4-benzyliminobut-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-4-benzyliminobut-2-enoate
PubChem CID102531201
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Namepropan-2-yl (E)-4-benzyliminobut-2-enoate
SMILESCC(C)OC(=O)/C=C/C=N/Cc1ccccc1
InChIInChI=1S/C14H17NO2/c1-12(2)17-14(16)9-6-10-15-11-13-7-4-3-5-8-13/h3-10,12H,11H2,1-2H3/b9-6+,15-10+
InChIKeyIPLCOOFOFPAOHE-UJHPFZFGSA-N
XLogP2.77
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.77
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
Acetic acid, [(phenylmethyl)imino]-, ethyl ester
CID 11344516
ethyl (E,2E)-2-[(ethylideneamino)-(3-fluorophenyl)methylidene]pent-3-enoate
CID 143676953
ethyl (E)-4-benzhydryliminobut-2-enoate
CID 11266353
(E,2R)-N-benzyl-2-(2-methoxypropan-2-yloxy)non-3-en-1-imine
CID 134870971
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
propan-2-yl (E)-4-[(2-methylphenyl)methylimino]but-2-enoate
CID 154719691
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
Ethyl (2e)-2-benzylaminomethylidene-4,4,5,5-tetrafluoro-3-oxopentanoate
CID 137211296

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (E)-4-benzyliminobut-2-enoate?
The IUPAC name of propan-2-yl (E)-4-benzyliminobut-2-enoate (CID 102531201) is propan-2-yl (E)-4-benzyliminobut-2-enoate.
What is the SMILES notation for propan-2-yl (E)-4-benzyliminobut-2-enoate?
The canonical SMILES for propan-2-yl (E)-4-benzyliminobut-2-enoate is CC(C)OC(=O)/C=C/C=N/Cc1ccccc1.
What is the InChIKey of propan-2-yl (E)-4-benzyliminobut-2-enoate?
The InChIKey is IPLCOOFOFPAOHE-UJHPFZFGSA-N. The full InChI is InChI=1S/C14H17NO2/c1-12(2)17-14(16)9-6-10-15-11-13-7-4-3-5-8-13/h3-10,12H,11H2,1-2H3/b9-6+,15-10+.
What are the key properties of propan-2-yl (E)-4-benzyliminobut-2-enoate?
propan-2-yl (E)-4-benzyliminobut-2-enoate has a molecular weight of 231.30 g/mol, XLogP of 2.77, 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-benzyliminobut-2-enoate is sourced from PubChem (CID 102531201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).