ethyl (E)-3-(4-pyrrol-1-ylphenyl)prop-2-enoate

C15H15NO2 — CID 18923354

IUPACethyl (E)-3-(4-pyrrol-1-ylphenyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(-n2cccc2)cc1
InChIInChI=1S/C15H15NO2/c1-2-18-15(17)10-7-13-5-8-14(9-6-13)16-11-3-4-12-16/h3-12H,2H2,1H3/b10-7+
InChIKeyQNYOUFPTSXYSGQ-JXMROGBWSA-N
MW241.29 g/mol
LogP3.05
Rot. Bonds4

About ethyl (E)-3-(4-pyrrol-1-ylphenyl)prop-2-enoate

ethyl (E)-3-(4-pyrrol-1-ylphenyl)prop-2-enoate (PubChem CID 18923354) has the molecular formula C15H15NO2 and a molecular weight of 241.29 g/mol. Its IUPAC name is ethyl (E)-3-(4-pyrrol-1-ylphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(4-pyrrol-1-ylphenyl)prop-2-enoate
PubChem CID18923354
Molecular FormulaC15H15NO2
Molecular Weight241.29 g/mol
Exact Mass241.11
IUPAC Nameethyl (E)-3-(4-pyrrol-1-ylphenyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(-n2cccc2)cc1
InChIInChI=1S/C15H15NO2/c1-2-18-15(17)10-7-13-5-8-14(9-6-13)16-11-3-4-12-16/h3-12H,2H2,1H3/b10-7+
InChIKeyQNYOUFPTSXYSGQ-JXMROGBWSA-N
XLogP3.05
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 53.05
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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ethyl acetate;ethyl (E)-3-phenylprop-2-enoate
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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(4-pyrrol-1-ylphenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(4-pyrrol-1-ylphenyl)prop-2-enoate (CID 18923354) is ethyl (E)-3-(4-pyrrol-1-ylphenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(4-pyrrol-1-ylphenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(4-pyrrol-1-ylphenyl)prop-2-enoate is CCOC(=O)/C=C/c1ccc(-n2cccc2)cc1.
What is the InChIKey of ethyl (E)-3-(4-pyrrol-1-ylphenyl)prop-2-enoate?
The InChIKey is QNYOUFPTSXYSGQ-JXMROGBWSA-N. The full InChI is InChI=1S/C15H15NO2/c1-2-18-15(17)10-7-13-5-8-14(9-6-13)16-11-3-4-12-16/h3-12H,2H2,1H3/b10-7+.
What are the key properties of ethyl (E)-3-(4-pyrrol-1-ylphenyl)prop-2-enoate?
ethyl (E)-3-(4-pyrrol-1-ylphenyl)prop-2-enoate has a molecular weight of 241.29 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(4-pyrrol-1-ylphenyl)prop-2-enoate is sourced from PubChem (CID 18923354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).