1-[3-(4-octylphenoxy)-2-oxopropyl]pyrrole-2-carboxylic acid

C22H29NO4 — CID 12992898

IUPAC1-[3-(4-octylphenoxy)-2-oxopropyl]pyrrole-2-carboxylic acid
SMILESCCCCCCCCc1ccc(OCC(=O)Cn2cccc2C(=O)O)cc1
InChIInChI=1S/C22H29NO4/c1-2-3-4-5-6-7-9-18-11-13-20(14-12-18)27-17-19(24)16-23-15-8-10-21(23)22(25)26/h8,10-15H,2-7,9,16-17H2,1H3,(H,25,26)
InChIKeyXWQPYWYXUMRMOB-UHFFFAOYSA-N
MW371.48 g/mol
LogP4.74
Rot. Bonds13

About 1-[3-(4-octylphenoxy)-2-oxopropyl]pyrrole-2-carboxylic acid

1-[3-(4-octylphenoxy)-2-oxopropyl]pyrrole-2-carboxylic acid (PubChem CID 12992898) has the molecular formula C22H29NO4 and a molecular weight of 371.48 g/mol. Its IUPAC name is 1-[3-(4-octylphenoxy)-2-oxopropyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-(4-octylphenoxy)-2-oxopropyl]pyrrole-2-carboxylic acid
PubChem CID12992898
Molecular FormulaC22H29NO4
Molecular Weight371.48 g/mol
Exact Mass371.21
IUPAC Name1-[3-(4-octylphenoxy)-2-oxopropyl]pyrrole-2-carboxylic acid
SMILESCCCCCCCCc1ccc(OCC(=O)Cn2cccc2C(=O)O)cc1
InChIInChI=1S/C22H29NO4/c1-2-3-4-5-6-7-9-18-11-13-20(14-12-18)27-17-19(24)16-23-15-8-10-21(23)22(25)26/h8,10-15H,2-7,9,16-17H2,1H3,(H,25,26)
InChIKeyXWQPYWYXUMRMOB-UHFFFAOYSA-N
XLogP4.74
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-octylphenoxy)-2-oxopropyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[3-(4-octylphenoxy)-2-oxopropyl]pyrrole-2-carboxylic acid (CID 12992898) is 1-[3-(4-octylphenoxy)-2-oxopropyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[3-(4-octylphenoxy)-2-oxopropyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[3-(4-octylphenoxy)-2-oxopropyl]pyrrole-2-carboxylic acid is CCCCCCCCc1ccc(OCC(=O)Cn2cccc2C(=O)O)cc1.
What is the InChIKey of 1-[3-(4-octylphenoxy)-2-oxopropyl]pyrrole-2-carboxylic acid?
The InChIKey is XWQPYWYXUMRMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO4/c1-2-3-4-5-6-7-9-18-11-13-20(14-12-18)27-17-19(24)16-23-15-8-10-21(23)22(25)26/h8,10-15H,2-7,9,16-17H2,1H3,(H,25,26).
What are the key properties of 1-[3-(4-octylphenoxy)-2-oxopropyl]pyrrole-2-carboxylic acid?
1-[3-(4-octylphenoxy)-2-oxopropyl]pyrrole-2-carboxylic acid has a molecular weight of 371.48 g/mol, XLogP of 4.74, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-octylphenoxy)-2-oxopropyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 12992898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).