[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate

C21H23NO4 — CID 2424508

IUPAC[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
SMILESC=CCn1c(C)cc(C(=O)COC(=O)/C=C/c2cccc(OC)c2)c1C
InChIInChI=1S/C21H23NO4/c1-5-11-22-15(2)12-19(16(22)3)20(23)14-26-21(24)10-9-17-7-6-8-18(13-17)25-4/h5-10,12-13H,1,11,14H2,2-4H3/b10-9+
InChIKeyROOWGWBZEJPQRD-MDZDMXLPSA-N
MW353.42 g/mol
LogP3.74
Rot. Bonds8

About [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate

[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate (PubChem CID 2424508) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
PubChem CID2424508
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
SMILESC=CCn1c(C)cc(C(=O)COC(=O)/C=C/c2cccc(OC)c2)c1C
InChIInChI=1S/C21H23NO4/c1-5-11-22-15(2)12-19(16(22)3)20(23)14-26-21(24)10-9-17-7-6-8-18(13-17)25-4/h5-10,12-13H,1,11,14H2,2-4H3/b10-9+
InChIKeyROOWGWBZEJPQRD-MDZDMXLPSA-N
XLogP3.74
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate (CID 2424508) is [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate is C=CCn1c(C)cc(C(=O)COC(=O)/C=C/c2cccc(OC)c2)c1C.
What is the InChIKey of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate?
The InChIKey is ROOWGWBZEJPQRD-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H23NO4/c1-5-11-22-15(2)12-19(16(22)3)20(23)14-26-21(24)10-9-17-7-6-8-18(13-17)25-4/h5-10,12-13H,1,11,14H2,2-4H3/b10-9+.
What are the key properties of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate?
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate has a molecular weight of 353.42 g/mol, XLogP of 3.74, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 2424508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).