ethyl 4-[(4E)-4-benzylidene-2,3-dihydropyrrol-5-yl]butanoate

C17H21NO2 — CID 14547776

IUPACethyl 4-[(4E)-4-benzylidene-2,3-dihydropyrrol-5-yl]butanoate
SMILESCCOC(=O)CCCC1=NCC/C1=C\c1ccccc1
InChIInChI=1S/C17H21NO2/c1-2-20-17(19)10-6-9-16-15(11-12-18-16)13-14-7-4-3-5-8-14/h3-5,7-8,13H,2,6,9-12H2,1H3/b15-13+
InChIKeyMMYZPRLELQRFSQ-FYWRMAATSA-N
MW271.36 g/mol
LogP3.65
Rot. Bonds6

About ethyl 4-[(4E)-4-benzylidene-2,3-dihydropyrrol-5-yl]butanoate

ethyl 4-[(4E)-4-benzylidene-2,3-dihydropyrrol-5-yl]butanoate (PubChem CID 14547776) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is ethyl 4-[(4E)-4-benzylidene-2,3-dihydropyrrol-5-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[(4E)-4-benzylidene-2,3-dihydropyrrol-5-yl]butanoate
PubChem CID14547776
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Nameethyl 4-[(4E)-4-benzylidene-2,3-dihydropyrrol-5-yl]butanoate
SMILESCCOC(=O)CCCC1=NCC/C1=C\c1ccccc1
InChIInChI=1S/C17H21NO2/c1-2-20-17(19)10-6-9-16-15(11-12-18-16)13-14-7-4-3-5-8-14/h3-5,7-8,13H,2,6,9-12H2,1H3/b15-13+
InChIKeyMMYZPRLELQRFSQ-FYWRMAATSA-N
XLogP3.65
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4E)-4-benzylidene-2,3-dihydropyrrol-5-yl]butanoate?
The IUPAC name of ethyl 4-[(4E)-4-benzylidene-2,3-dihydropyrrol-5-yl]butanoate (CID 14547776) is ethyl 4-[(4E)-4-benzylidene-2,3-dihydropyrrol-5-yl]butanoate.
What is the SMILES notation for ethyl 4-[(4E)-4-benzylidene-2,3-dihydropyrrol-5-yl]butanoate?
The canonical SMILES for ethyl 4-[(4E)-4-benzylidene-2,3-dihydropyrrol-5-yl]butanoate is CCOC(=O)CCCC1=NCC/C1=C\c1ccccc1.
What is the InChIKey of ethyl 4-[(4E)-4-benzylidene-2,3-dihydropyrrol-5-yl]butanoate?
The InChIKey is MMYZPRLELQRFSQ-FYWRMAATSA-N. The full InChI is InChI=1S/C17H21NO2/c1-2-20-17(19)10-6-9-16-15(11-12-18-16)13-14-7-4-3-5-8-14/h3-5,7-8,13H,2,6,9-12H2,1H3/b15-13+.
What are the key properties of ethyl 4-[(4E)-4-benzylidene-2,3-dihydropyrrol-5-yl]butanoate?
ethyl 4-[(4E)-4-benzylidene-2,3-dihydropyrrol-5-yl]butanoate has a molecular weight of 271.36 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4E)-4-benzylidene-2,3-dihydropyrrol-5-yl]butanoate is sourced from PubChem (CID 14547776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).