3-[5-(4-chlorophenyl)-1-(2-ethoxy-2-oxoethyl)pyrrol-2-yl]propanoate

C17H17ClNO4- — CID 4592176

IUPAC3-[5-(4-chlorophenyl)-1-(2-ethoxy-2-oxoethyl)pyrrol-2-yl]propanoate
SMILESCCOC(=O)Cn1c(CCC(=O)[O-])ccc1-c1ccc(Cl)cc1
InChIInChI=1S/C17H18ClNO4/c1-2-23-17(22)11-19-14(8-10-16(20)21)7-9-15(19)12-3-5-13(18)6-4-12/h3-7,9H,2,8,10-11H2,1H3,(H,20,21)/p-1
InChIKeyBZKZFMMSXHQECA-UHFFFAOYSA-M
MW334.78 g/mol
LogP2.05
Rot. Bonds7

About 3-[5-(4-chlorophenyl)-1-(2-ethoxy-2-oxoethyl)pyrrol-2-yl]propanoate

3-[5-(4-chlorophenyl)-1-(2-ethoxy-2-oxoethyl)pyrrol-2-yl]propanoate (PubChem CID 4592176) has the molecular formula C17H17ClNO4- and a molecular weight of 334.78 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)-1-(2-ethoxy-2-oxoethyl)pyrrol-2-yl]propanoate.

Molecular Properties

Compound Name3-[5-(4-chlorophenyl)-1-(2-ethoxy-2-oxoethyl)pyrrol-2-yl]propanoate
PubChem CID4592176
Molecular FormulaC17H17ClNO4-
Molecular Weight334.78 g/mol
Exact Mass334.09
IUPAC Name3-[5-(4-chlorophenyl)-1-(2-ethoxy-2-oxoethyl)pyrrol-2-yl]propanoate
SMILESCCOC(=O)Cn1c(CCC(=O)[O-])ccc1-c1ccc(Cl)cc1
InChIInChI=1S/C17H18ClNO4/c1-2-23-17(22)11-19-14(8-10-16(20)21)7-9-15(19)12-3-5-13(18)6-4-12/h3-7,9H,2,8,10-11H2,1H3,(H,20,21)/p-1
InChIKeyBZKZFMMSXHQECA-UHFFFAOYSA-M
XLogP2.05
TPSA71.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.78
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_C(8)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chlorophenyl)-1-(2-ethoxy-2-oxoethyl)pyrrol-2-yl]propanoate?
The IUPAC name of 3-[5-(4-chlorophenyl)-1-(2-ethoxy-2-oxoethyl)pyrrol-2-yl]propanoate (CID 4592176) is 3-[5-(4-chlorophenyl)-1-(2-ethoxy-2-oxoethyl)pyrrol-2-yl]propanoate.
What is the SMILES notation for 3-[5-(4-chlorophenyl)-1-(2-ethoxy-2-oxoethyl)pyrrol-2-yl]propanoate?
The canonical SMILES for 3-[5-(4-chlorophenyl)-1-(2-ethoxy-2-oxoethyl)pyrrol-2-yl]propanoate is CCOC(=O)Cn1c(CCC(=O)[O-])ccc1-c1ccc(Cl)cc1.
What is the InChIKey of 3-[5-(4-chlorophenyl)-1-(2-ethoxy-2-oxoethyl)pyrrol-2-yl]propanoate?
The InChIKey is BZKZFMMSXHQECA-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H18ClNO4/c1-2-23-17(22)11-19-14(8-10-16(20)21)7-9-15(19)12-3-5-13(18)6-4-12/h3-7,9H,2,8,10-11H2,1H3,(H,20,21)/p-1.
What are the key properties of 3-[5-(4-chlorophenyl)-1-(2-ethoxy-2-oxoethyl)pyrrol-2-yl]propanoate?
3-[5-(4-chlorophenyl)-1-(2-ethoxy-2-oxoethyl)pyrrol-2-yl]propanoate has a molecular weight of 334.78 g/mol, XLogP of 2.05, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chlorophenyl)-1-(2-ethoxy-2-oxoethyl)pyrrol-2-yl]propanoate is sourced from PubChem (CID 4592176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).