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

C17H19NO4 — CID 7856438

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(2,5-dimethylphenoxy)propanoate
SMILESCc1ccc(C)c(OCCC(=O)OCC(=O)c2ccc[nH]2)c1
InChIInChI=1S/C17H19NO4/c1-12-5-6-13(2)16(10-12)21-9-7-17(20)22-11-15(19)14-4-3-8-18-14/h3-6,8,10,18H,7,9,11H2,1-2H3
InChIKeyYQIJABNFHOJMGY-UHFFFAOYSA-N
MW301.34 g/mol
LogP2.83
Rot. Bonds7

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

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(2,5-dimethylphenoxy)propanoate (PubChem CID 7856438) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(2,5-dimethylphenoxy)propanoate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(2,5-dimethylphenoxy)propanoate
PubChem CID7856438
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(2,5-dimethylphenoxy)propanoate
SMILESCc1ccc(C)c(OCCC(=O)OCC(=O)c2ccc[nH]2)c1
InChIInChI=1S/C17H19NO4/c1-12-5-6-13(2)16(10-12)21-9-7-17(20)22-11-15(19)14-4-3-8-18-14/h3-6,8,10,18H,7,9,11H2,1-2H3
InChIKeyYQIJABNFHOJMGY-UHFFFAOYSA-N
XLogP2.83
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 7889772
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate
CID 7856439
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate
CID 7856465
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(2,5-dimethylbenzoyl)benzoate
CID 7444625
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate
CID 55317498
propan-2-yl 3-(2,5-dimethylphenoxy)propanoate
CID 112722920
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(3,4-dimethoxyphenyl)propanoate
CID 4791084
[(2R)-1-amino-1-oxopropan-2-yl] 3-(2,5-dimethylphenoxy)propanoate
CID 7856468
dimethyl 5-[[2-[3-(2,5-dimethylphenoxy)propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate
CID 55317889
3-(2,5-dimethylphenoxy)-N,N-dimethylpropanamide
CID 60637180
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate
CID 24687083
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate
CID 7604984

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(2,5-dimethylphenoxy)propanoate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(2,5-dimethylphenoxy)propanoate (CID 7856438) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(2,5-dimethylphenoxy)propanoate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(2,5-dimethylphenoxy)propanoate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(2,5-dimethylphenoxy)propanoate is Cc1ccc(C)c(OCCC(=O)OCC(=O)c2ccc[nH]2)c1.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(2,5-dimethylphenoxy)propanoate?
The InChIKey is YQIJABNFHOJMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-12-5-6-13(2)16(10-12)21-9-7-17(20)22-11-15(19)14-4-3-8-18-14/h3-6,8,10,18H,7,9,11H2,1-2H3.
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(2,5-dimethylphenoxy)propanoate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(2,5-dimethylphenoxy)propanoate has a molecular weight of 301.34 g/mol, XLogP of 2.83, 7 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] 3-(2,5-dimethylphenoxy)propanoate is sourced from PubChem (CID 7856438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).