4,5-diphenyl-1-propan-2-ylpyrrole-2,3-dicarboxylic acid

C21H19NO4 — CID 69466497

IUPAC4,5-diphenyl-1-propan-2-ylpyrrole-2,3-dicarboxylic acid
SMILESCC(C)n1c(C(=O)O)c(C(=O)O)c(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C21H19NO4/c1-13(2)22-18(15-11-7-4-8-12-15)16(14-9-5-3-6-10-14)17(20(23)24)19(22)21(25)26/h3-13H,1-2H3,(H,23,24)(H,25,26)
InChIKeyYYDXJPDZIGHFMW-UHFFFAOYSA-N
MW349.39 g/mol
LogP4.80
Rot. Bonds5

About 4,5-diphenyl-1-propan-2-ylpyrrole-2,3-dicarboxylic acid

4,5-diphenyl-1-propan-2-ylpyrrole-2,3-dicarboxylic acid (PubChem CID 69466497) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is 4,5-diphenyl-1-propan-2-ylpyrrole-2,3-dicarboxylic acid.

Molecular Properties

Compound Name4,5-diphenyl-1-propan-2-ylpyrrole-2,3-dicarboxylic acid
PubChem CID69466497
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Name4,5-diphenyl-1-propan-2-ylpyrrole-2,3-dicarboxylic acid
SMILESCC(C)n1c(C(=O)O)c(C(=O)O)c(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C21H19NO4/c1-13(2)22-18(15-11-7-4-8-12-15)16(14-9-5-3-6-10-14)17(20(23)24)19(22)21(25)26/h3-13H,1-2H3,(H,23,24)(H,25,26)
InChIKeyYYDXJPDZIGHFMW-UHFFFAOYSA-N
XLogP4.80
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5-diphenyl-1-propan-2-ylpyrrole-2,3-dicarboxylic acid?
The IUPAC name of 4,5-diphenyl-1-propan-2-ylpyrrole-2,3-dicarboxylic acid (CID 69466497) is 4,5-diphenyl-1-propan-2-ylpyrrole-2,3-dicarboxylic acid.
What is the SMILES notation for 4,5-diphenyl-1-propan-2-ylpyrrole-2,3-dicarboxylic acid?
The canonical SMILES for 4,5-diphenyl-1-propan-2-ylpyrrole-2,3-dicarboxylic acid is CC(C)n1c(C(=O)O)c(C(=O)O)c(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 4,5-diphenyl-1-propan-2-ylpyrrole-2,3-dicarboxylic acid?
The InChIKey is YYDXJPDZIGHFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4/c1-13(2)22-18(15-11-7-4-8-12-15)16(14-9-5-3-6-10-14)17(20(23)24)19(22)21(25)26/h3-13H,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 4,5-diphenyl-1-propan-2-ylpyrrole-2,3-dicarboxylic acid?
4,5-diphenyl-1-propan-2-ylpyrrole-2,3-dicarboxylic acid has a molecular weight of 349.39 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diphenyl-1-propan-2-ylpyrrole-2,3-dicarboxylic acid is sourced from PubChem (CID 69466497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).