[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate

C19H21NO4 — CID 8605707

IUPAC[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
SMILESCOc1ccccc1/C=C/C(=O)OCC(=O)c1cc(C)n(C)c1C
InChIInChI=1S/C19H21NO4/c1-13-11-16(14(2)20(13)3)17(21)12-24-19(22)10-9-15-7-5-6-8-18(15)23-4/h5-11H,12H2,1-4H3/b10-9+
InChIKeyBRQJOUBPCOFFAR-MDZDMXLPSA-N
MW327.38 g/mol
LogP3.09
Rot. Bonds6

About [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate

[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate (PubChem CID 8605707) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
PubChem CID8605707
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
SMILESCOc1ccccc1/C=C/C(=O)OCC(=O)c1cc(C)n(C)c1C
InChIInChI=1S/C19H21NO4/c1-13-11-16(14(2)20(13)3)17(21)12-24-19(22)10-9-15-7-5-6-8-18(15)23-4/h5-11H,12H2,1-4H3/b10-9+
InChIKeyBRQJOUBPCOFFAR-MDZDMXLPSA-N
XLogP3.09
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-Methoxy-1,2-Dimethyl-3-(Phenoxymethyl)Indole-4,7-Dione
CID 4469805
[2-(2,5-Dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2626966
2-[2-Oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethoxy]benzamide
CID 2109651
[2-(2,5-Dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
CID 2398662
2-[2-(1-Cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethoxy]benzamide
CID 2525555
1-(1-Cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(3-nitrophenoxy)ethanone
CID 4793954
(E)-6-[1-[(2-ethoxyphenyl)methyl]pyrrol-2-yl]-2,4-dioxo-hex-5-enoic acid
CID 5278347
ethyl 1-(2,3-dimethoxybenzyl)-2,4,5-trimethyl-1H-pyrrole-3-carboxylate
CID 915889
Ethyl 1-[(4-ethoxy-3-methoxyphenyl)methyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 4549814
Ethanone, 1-(4-acetyl-1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl)-
CID 183411
1,1'-[1-(3-methoxyphenyl)-2,5-dimethyl-1H-pyrrole-3,4-diyl]diethanone
CID 767208
3-[3-[2-(2-Carbamoylphenoxy)-1-oxoethyl]-2,5-dimethyl-1-pyrrolyl]propanoic acid methyl ester
CID 2475619

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate (CID 8605707) is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate is COc1ccccc1/C=C/C(=O)OCC(=O)c1cc(C)n(C)c1C.
What is the InChIKey of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate?
The InChIKey is BRQJOUBPCOFFAR-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H21NO4/c1-13-11-16(14(2)20(13)3)17(21)12-24-19(22)10-9-15-7-5-6-8-18(15)23-4/h5-11H,12H2,1-4H3/b10-9+.
What are the key properties of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate?
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate has a molecular weight of 327.38 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 8605707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).