ethyl (E)-4-benzhydryliminobut-2-enoate

C19H19NO2 — CID 11266353

IUPACethyl (E)-4-benzhydryliminobut-2-enoate
SMILESCCOC(=O)/C=C/C=N/C(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H19NO2/c1-2-22-18(21)14-9-15-20-19(16-10-5-3-6-11-16)17-12-7-4-8-13-17/h3-15,19H,2H2,1H3/b14-9+,20-15+
InChIKeyKEEGXBWJPDSLPX-IFIIVODNSA-N
MW293.37 g/mol
LogP3.97
Rot. Bonds6

About ethyl (E)-4-benzhydryliminobut-2-enoate

ethyl (E)-4-benzhydryliminobut-2-enoate (PubChem CID 11266353) has the molecular formula C19H19NO2 and a molecular weight of 293.37 g/mol. Its IUPAC name is ethyl (E)-4-benzhydryliminobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-benzhydryliminobut-2-enoate
PubChem CID11266353
Molecular FormulaC19H19NO2
Molecular Weight293.37 g/mol
Exact Mass293.14
IUPAC Nameethyl (E)-4-benzhydryliminobut-2-enoate
SMILESCCOC(=O)/C=C/C=N/C(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H19NO2/c1-2-22-18(21)14-9-15-20-19(16-10-5-3-6-11-16)17-12-7-4-8-13-17/h3-15,19H,2H2,1H3/b14-9+,20-15+
InChIKeyKEEGXBWJPDSLPX-IFIIVODNSA-N
XLogP3.97
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 53.97
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

Ethyl (2E)-4-(dibenzylamino)-2-pentenoate
CID 11834278
Methyl (2E)-[(diphenylmethyl)imino]acetate
CID 12624354
propan-2-yl (E)-4-[[2-(trifluoromethyl)phenyl]methylimino]but-2-enoate
CID 154719335
Butyl 2-benzhydryliminoacetate
CID 10935313
Tert-butyl 2-benzhydryliminoacetate
CID 11335413
ethyl (2E)-[(diphenylmethyl)imino]ethanoate
CID 11402900
ethyl (E,2E)-2-[(ethylideneamino)-(3-fluorophenyl)methylidene]pent-3-enoate
CID 143676953
rac-Ethyl (2E)-N,N-dibenzyl-4-aminopent-2-enoate
CID 5368605
ethyl (E,4R)-4-[benzyl(cyanomethyl)amino]-4-phenylbut-2-enoate
CID 11427614
Ethyl 5-isocyanato-5,5-diphenylpenta-2,3-dienoate
CID 12059937
ethyl (E,4S)-4-(dibenzylamino)-5-phenylpent-2-enoate
CID 14522418
ethyl (E,4S)-4-(dibenzylamino)-6-methylhept-2-enoate
CID 14522420

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-benzhydryliminobut-2-enoate?
The IUPAC name of ethyl (E)-4-benzhydryliminobut-2-enoate (CID 11266353) is ethyl (E)-4-benzhydryliminobut-2-enoate.
What is the SMILES notation for ethyl (E)-4-benzhydryliminobut-2-enoate?
The canonical SMILES for ethyl (E)-4-benzhydryliminobut-2-enoate is CCOC(=O)/C=C/C=N/C(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl (E)-4-benzhydryliminobut-2-enoate?
The InChIKey is KEEGXBWJPDSLPX-IFIIVODNSA-N. The full InChI is InChI=1S/C19H19NO2/c1-2-22-18(21)14-9-15-20-19(16-10-5-3-6-11-16)17-12-7-4-8-13-17/h3-15,19H,2H2,1H3/b14-9+,20-15+.
What are the key properties of ethyl (E)-4-benzhydryliminobut-2-enoate?
ethyl (E)-4-benzhydryliminobut-2-enoate has a molecular weight of 293.37 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-benzhydryliminobut-2-enoate is sourced from PubChem (CID 11266353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).