ethyl 2-(4-methylphenyl)-2-(2-pyrrol-1-ylphenoxy)acetate

C21H21NO3 — CID 10592900

IUPACethyl 2-(4-methylphenyl)-2-(2-pyrrol-1-ylphenoxy)acetate
SMILESCCOC(=O)C(Oc1ccccc1-n1cccc1)c1ccc(C)cc1
InChIInChI=1S/C21H21NO3/c1-3-24-21(23)20(17-12-10-16(2)11-13-17)25-19-9-5-4-8-18(19)22-14-6-7-15-22/h4-15,20H,3H2,1-2H3
InChIKeyYQIRVBHCOAJOHI-UHFFFAOYSA-N
MW335.40 g/mol
LogP4.47
Rot. Bonds6

About ethyl 2-(4-methylphenyl)-2-(2-pyrrol-1-ylphenoxy)acetate

ethyl 2-(4-methylphenyl)-2-(2-pyrrol-1-ylphenoxy)acetate (PubChem CID 10592900) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is ethyl 2-(4-methylphenyl)-2-(2-pyrrol-1-ylphenoxy)acetate.

Molecular Properties

Compound Nameethyl 2-(4-methylphenyl)-2-(2-pyrrol-1-ylphenoxy)acetate
PubChem CID10592900
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Nameethyl 2-(4-methylphenyl)-2-(2-pyrrol-1-ylphenoxy)acetate
SMILESCCOC(=O)C(Oc1ccccc1-n1cccc1)c1ccc(C)cc1
InChIInChI=1S/C21H21NO3/c1-3-24-21(23)20(17-12-10-16(2)11-13-17)25-19-9-5-4-8-18(19)22-14-6-7-15-22/h4-15,20H,3H2,1-2H3
InChIKeyYQIRVBHCOAJOHI-UHFFFAOYSA-N
XLogP4.47
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methylphenyl)-2-(2-pyrrol-1-ylphenoxy)acetate?
The IUPAC name of ethyl 2-(4-methylphenyl)-2-(2-pyrrol-1-ylphenoxy)acetate (CID 10592900) is ethyl 2-(4-methylphenyl)-2-(2-pyrrol-1-ylphenoxy)acetate.
What is the SMILES notation for ethyl 2-(4-methylphenyl)-2-(2-pyrrol-1-ylphenoxy)acetate?
The canonical SMILES for ethyl 2-(4-methylphenyl)-2-(2-pyrrol-1-ylphenoxy)acetate is CCOC(=O)C(Oc1ccccc1-n1cccc1)c1ccc(C)cc1.
What is the InChIKey of ethyl 2-(4-methylphenyl)-2-(2-pyrrol-1-ylphenoxy)acetate?
The InChIKey is YQIRVBHCOAJOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3/c1-3-24-21(23)20(17-12-10-16(2)11-13-17)25-19-9-5-4-8-18(19)22-14-6-7-15-22/h4-15,20H,3H2,1-2H3.
What are the key properties of ethyl 2-(4-methylphenyl)-2-(2-pyrrol-1-ylphenoxy)acetate?
ethyl 2-(4-methylphenyl)-2-(2-pyrrol-1-ylphenoxy)acetate has a molecular weight of 335.40 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methylphenyl)-2-(2-pyrrol-1-ylphenoxy)acetate is sourced from PubChem (CID 10592900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).