ethyl (E)-4-(1-benzhydrylazetidin-3-ylidene)but-2-enoate

C22H23NO2 — CID 86609282

IUPACethyl (E)-4-(1-benzhydrylazetidin-3-ylidene)but-2-enoate
SMILESCCOC(=O)/C=C/C=C1CN(C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C22H23NO2/c1-2-25-21(24)15-9-10-18-16-23(17-18)22(19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3-15,22H,2,16-17H2,1H3/b15-9+
InChIKeyVZVSDWBGVKILRZ-OQLLNIDSSA-N
MW333.43 g/mol
LogP4.14
Rot. Bonds6

About ethyl (E)-4-(1-benzhydrylazetidin-3-ylidene)but-2-enoate

ethyl (E)-4-(1-benzhydrylazetidin-3-ylidene)but-2-enoate (PubChem CID 86609282) has the molecular formula C22H23NO2 and a molecular weight of 333.43 g/mol. Its IUPAC name is ethyl (E)-4-(1-benzhydrylazetidin-3-ylidene)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(1-benzhydrylazetidin-3-ylidene)but-2-enoate
PubChem CID86609282
Molecular FormulaC22H23NO2
Molecular Weight333.43 g/mol
Exact Mass333.17
IUPAC Nameethyl (E)-4-(1-benzhydrylazetidin-3-ylidene)but-2-enoate
SMILESCCOC(=O)/C=C/C=C1CN(C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C22H23NO2/c1-2-25-21(24)15-9-10-18-16-23(17-18)22(19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3-15,22H,2,16-17H2,1H3/b15-9+
InChIKeyVZVSDWBGVKILRZ-OQLLNIDSSA-N
XLogP4.14
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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1-O-ethyl 4-O-[(2R)-2-phenyl-2-(propanoylamino)ethyl] (E)-but-2-enedioate
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[(E)-3-ethoxy-3-oxoprop-1-enyl]-triphenylphosphanium
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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(1-benzhydrylazetidin-3-ylidene)but-2-enoate?
The IUPAC name of ethyl (E)-4-(1-benzhydrylazetidin-3-ylidene)but-2-enoate (CID 86609282) is ethyl (E)-4-(1-benzhydrylazetidin-3-ylidene)but-2-enoate.
What is the SMILES notation for ethyl (E)-4-(1-benzhydrylazetidin-3-ylidene)but-2-enoate?
The canonical SMILES for ethyl (E)-4-(1-benzhydrylazetidin-3-ylidene)but-2-enoate is CCOC(=O)/C=C/C=C1CN(C(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of ethyl (E)-4-(1-benzhydrylazetidin-3-ylidene)but-2-enoate?
The InChIKey is VZVSDWBGVKILRZ-OQLLNIDSSA-N. The full InChI is InChI=1S/C22H23NO2/c1-2-25-21(24)15-9-10-18-16-23(17-18)22(19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3-15,22H,2,16-17H2,1H3/b15-9+.
What are the key properties of ethyl (E)-4-(1-benzhydrylazetidin-3-ylidene)but-2-enoate?
ethyl (E)-4-(1-benzhydrylazetidin-3-ylidene)but-2-enoate has a molecular weight of 333.43 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(1-benzhydrylazetidin-3-ylidene)but-2-enoate is sourced from PubChem (CID 86609282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).