[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(3,4,5-trimethoxyphenyl)propanoate

C18H21NO6 — CID 2456666

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
SMILESCOc1cc(CCC(=O)OCC(=O)c2ccc[nH]2)cc(OC)c1OC
InChIInChI=1S/C18H21NO6/c1-22-15-9-12(10-16(23-2)18(15)24-3)6-7-17(21)25-11-14(20)13-5-4-8-19-13/h4-5,8-10,19H,6-7,11H2,1-3H3
InChIKeyUGAQMDNDWPJKCV-UHFFFAOYSA-N
MW347.37 g/mol
LogP2.40
Rot. Bonds9

About [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(3,4,5-trimethoxyphenyl)propanoate

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(3,4,5-trimethoxyphenyl)propanoate (PubChem CID 2456666) has the molecular formula C18H21NO6 and a molecular weight of 347.37 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(3,4,5-trimethoxyphenyl)propanoate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
PubChem CID2456666
Molecular FormulaC18H21NO6
Molecular Weight347.37 g/mol
Exact Mass347.14
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
SMILESCOc1cc(CCC(=O)OCC(=O)c2ccc[nH]2)cc(OC)c1OC
InChIInChI=1S/C18H21NO6/c1-22-15-9-12(10-16(23-2)18(15)24-3)6-7-17(21)25-11-14(20)13-5-4-8-19-13/h4-5,8-10,19H,6-7,11H2,1-3H3
InChIKeyUGAQMDNDWPJKCV-UHFFFAOYSA-N
XLogP2.40
TPSA86.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-Oxo-2-(3,4,5-trimethoxyphenyl)ethyl] pyridine-4-carboxylate
CID 2362683
[2-(2,5-Dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
CID 2398662
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 2546012
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,4-dimethoxybenzoate
CID 3656970
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(2-methylphenoxy)acetate
CID 4796279
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(2-methoxy-4-methylphenoxy)acetate
CID 5160797
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-methoxybenzoate
CID 5200704
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6176428
(E)-3-(Indol-3-yl)-1-(3,4,5-trimethoxyphenyl)-2-propen-1-one
CID 9927763
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate
CID 2998346
3-(3,4-dimethoxyphenyl)-1-(1H-pyrrol-2-yl)-2-propen-1-one
CID 5739502
[5-methoxy-2-(1H-pyrrol-2-yl)phenyl]-(3,4,5-trimethoxyphenyl)methanone
CID 52948037

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(3,4,5-trimethoxyphenyl)propanoate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(3,4,5-trimethoxyphenyl)propanoate (CID 2456666) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(3,4,5-trimethoxyphenyl)propanoate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(3,4,5-trimethoxyphenyl)propanoate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(3,4,5-trimethoxyphenyl)propanoate is COc1cc(CCC(=O)OCC(=O)c2ccc[nH]2)cc(OC)c1OC.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(3,4,5-trimethoxyphenyl)propanoate?
The InChIKey is UGAQMDNDWPJKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO6/c1-22-15-9-12(10-16(23-2)18(15)24-3)6-7-17(21)25-11-14(20)13-5-4-8-19-13/h4-5,8-10,19H,6-7,11H2,1-3H3.
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(3,4,5-trimethoxyphenyl)propanoate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(3,4,5-trimethoxyphenyl)propanoate has a molecular weight of 347.37 g/mol, XLogP of 2.40, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(3,4,5-trimethoxyphenyl)propanoate is sourced from PubChem (CID 2456666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).