ethyl (2E)-2-(5-phenyl-3,4-dihydropyrrol-2-ylidene)acetate

C14H15NO2 — CID 134838034

IUPACethyl (2E)-2-(5-phenyl-3,4-dihydropyrrol-2-ylidene)acetate
SMILESCCOC(=O)/C=C1\CCC(c2ccccc2)=N1
InChIInChI=1S/C14H15NO2/c1-2-17-14(16)10-12-8-9-13(15-12)11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3/b12-10+
InChIKeyIJVONTBJQJOPRB-ZRDIBKRKSA-N
MW229.28 g/mol
LogP2.72
Rot. Bonds3

About ethyl (2E)-2-(5-phenyl-3,4-dihydropyrrol-2-ylidene)acetate

ethyl (2E)-2-(5-phenyl-3,4-dihydropyrrol-2-ylidene)acetate (PubChem CID 134838034) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is ethyl (2E)-2-(5-phenyl-3,4-dihydropyrrol-2-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2E)-2-(5-phenyl-3,4-dihydropyrrol-2-ylidene)acetate
PubChem CID134838034
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Nameethyl (2E)-2-(5-phenyl-3,4-dihydropyrrol-2-ylidene)acetate
SMILESCCOC(=O)/C=C1\CCC(c2ccccc2)=N1
InChIInChI=1S/C14H15NO2/c1-2-17-14(16)10-12-8-9-13(15-12)11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3/b12-10+
InChIKeyIJVONTBJQJOPRB-ZRDIBKRKSA-N
XLogP2.72
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.72
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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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(5-phenyl-3,4-dihydropyrrol-2-ylidene)acetate?
The IUPAC name of ethyl (2E)-2-(5-phenyl-3,4-dihydropyrrol-2-ylidene)acetate (CID 134838034) is ethyl (2E)-2-(5-phenyl-3,4-dihydropyrrol-2-ylidene)acetate.
What is the SMILES notation for ethyl (2E)-2-(5-phenyl-3,4-dihydropyrrol-2-ylidene)acetate?
The canonical SMILES for ethyl (2E)-2-(5-phenyl-3,4-dihydropyrrol-2-ylidene)acetate is CCOC(=O)/C=C1\CCC(c2ccccc2)=N1.
What is the InChIKey of ethyl (2E)-2-(5-phenyl-3,4-dihydropyrrol-2-ylidene)acetate?
The InChIKey is IJVONTBJQJOPRB-ZRDIBKRKSA-N. The full InChI is InChI=1S/C14H15NO2/c1-2-17-14(16)10-12-8-9-13(15-12)11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3/b12-10+.
What are the key properties of ethyl (2E)-2-(5-phenyl-3,4-dihydropyrrol-2-ylidene)acetate?
ethyl (2E)-2-(5-phenyl-3,4-dihydropyrrol-2-ylidene)acetate has a molecular weight of 229.28 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(5-phenyl-3,4-dihydropyrrol-2-ylidene)acetate is sourced from PubChem (CID 134838034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).