1-[2-(2-ethoxyphenoxy)ethyl]-3-methylpyrrole-2-carboxylic acid

C16H19NO4 — CID 102604533

IUPAC1-[2-(2-ethoxyphenoxy)ethyl]-3-methylpyrrole-2-carboxylic acid
SMILESCCOc1ccccc1OCCn1ccc(C)c1C(=O)O
InChIInChI=1S/C16H19NO4/c1-3-20-13-6-4-5-7-14(13)21-11-10-17-9-8-12(2)15(17)16(18)19/h4-9H,3,10-11H2,1-2H3,(H,18,19)
InChIKeyZXAOZRFWOPMWAO-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.97
Rot. Bonds7

About 1-[2-(2-ethoxyphenoxy)ethyl]-3-methylpyrrole-2-carboxylic acid

1-[2-(2-ethoxyphenoxy)ethyl]-3-methylpyrrole-2-carboxylic acid (PubChem CID 102604533) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 1-[2-(2-ethoxyphenoxy)ethyl]-3-methylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-ethoxyphenoxy)ethyl]-3-methylpyrrole-2-carboxylic acid
PubChem CID102604533
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name1-[2-(2-ethoxyphenoxy)ethyl]-3-methylpyrrole-2-carboxylic acid
SMILESCCOc1ccccc1OCCn1ccc(C)c1C(=O)O
InChIInChI=1S/C16H19NO4/c1-3-20-13-6-4-5-7-14(13)21-11-10-17-9-8-12(2)15(17)16(18)19/h4-9H,3,10-11H2,1-2H3,(H,18,19)
InChIKeyZXAOZRFWOPMWAO-UHFFFAOYSA-N
XLogP2.97
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-[2-(2-ethoxyphenoxy)ethyl]pyrrol-2-yl]ethanamine
CID 79102917
1-[2-(2-ethoxyphenoxy)ethyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79369952
1-[1-[2-(2-ethoxyphenoxy)ethyl]pyrrol-3-yl]propan-1-one
CID 79109199
1-[2-(2-ethoxyphenoxy)ethyl]-N'-hydroxypyrrole-2-carboximidamide
CID 114654700
3-[2-(2-ethoxyphenoxy)ethyl]pyrimidin-4-one
CID 115696902
1-[2-(2-methoxyphenoxy)ethyl]-3-propylimidazol-2-one
CID 116624789
2-ethoxybenzoic acid;zinc
CID 172723273
ethyl 1-[2-(2-propoxyphenoxy)ethyl]piperidine-4-carboxylate
CID 6457402
4-(2-ethoxyphenoxy)-N-(1-methylpyrazol-3-yl)butanamide
CID 7638259
4-(2-ethoxyphenoxy)-3-methylbenzoic acid
CID 62121144
potassium;2-ethoxybenzoic acid;hydride
CID 175278645
1-[2-(2-ethoxyphenoxy)ethyl]piperazine-2,6-dione
CID 66061863

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-ethoxyphenoxy)ethyl]-3-methylpyrrole-2-carboxylic acid?
The IUPAC name of 1-[2-(2-ethoxyphenoxy)ethyl]-3-methylpyrrole-2-carboxylic acid (CID 102604533) is 1-[2-(2-ethoxyphenoxy)ethyl]-3-methylpyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[2-(2-ethoxyphenoxy)ethyl]-3-methylpyrrole-2-carboxylic acid?
The canonical SMILES for 1-[2-(2-ethoxyphenoxy)ethyl]-3-methylpyrrole-2-carboxylic acid is CCOc1ccccc1OCCn1ccc(C)c1C(=O)O.
What is the InChIKey of 1-[2-(2-ethoxyphenoxy)ethyl]-3-methylpyrrole-2-carboxylic acid?
The InChIKey is ZXAOZRFWOPMWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-3-20-13-6-4-5-7-14(13)21-11-10-17-9-8-12(2)15(17)16(18)19/h4-9H,3,10-11H2,1-2H3,(H,18,19).
What are the key properties of 1-[2-(2-ethoxyphenoxy)ethyl]-3-methylpyrrole-2-carboxylic acid?
1-[2-(2-ethoxyphenoxy)ethyl]-3-methylpyrrole-2-carboxylic acid has a molecular weight of 289.33 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-ethoxyphenoxy)ethyl]-3-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 102604533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).