[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate

C16H15NO4 — CID 6176428

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCC(=O)c2ccc[nH]2)cc1
InChIInChI=1S/C16H15NO4/c1-20-13-7-4-12(5-8-13)6-9-16(19)21-11-15(18)14-3-2-10-17-14/h2-10,17H,11H2,1H3/b9-6+
InChIKeyXDNCKBKCMKPGMW-RMKNXTFCSA-N
MW285.30 g/mol
LogP2.46
Rot. Bonds6

About [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 6176428) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID6176428
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCC(=O)c2ccc[nH]2)cc1
InChIInChI=1S/C16H15NO4/c1-20-13-7-4-12(5-8-13)6-9-16(19)21-11-15(18)14-3-2-10-17-14/h2-10,17H,11H2,1H3/b9-6+
InChIKeyXDNCKBKCMKPGMW-RMKNXTFCSA-N
XLogP2.46
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (CID 6176428) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)OCC(=O)c2ccc[nH]2)cc1.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is XDNCKBKCMKPGMW-RMKNXTFCSA-N. The full InChI is InChI=1S/C16H15NO4/c1-20-13-7-4-12(5-8-13)6-9-16(19)21-11-15(18)14-3-2-10-17-14/h2-10,17H,11H2,1H3/b9-6+.
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 285.30 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 6176428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).