1-ethyl-2-(4-methoxyphenyl)-4-phenylpyrrole-3-carboxylic acid

C20H19NO3 — CID 4271843

IUPAC1-ethyl-2-(4-methoxyphenyl)-4-phenylpyrrole-3-carboxylic acid
SMILESCCn1cc(-c2ccccc2)c(C(=O)O)c1-c1ccc(OC)cc1
InChIInChI=1S/C20H19NO3/c1-3-21-13-17(14-7-5-4-6-8-14)18(20(22)23)19(21)15-9-11-16(24-2)12-10-15/h4-13H,3H2,1-2H3,(H,22,23)
InChIKeyBLADQQXPUJTFET-UHFFFAOYSA-N
MW321.38 g/mol
LogP4.55
Rot. Bonds5

About 1-ethyl-2-(4-methoxyphenyl)-4-phenylpyrrole-3-carboxylic acid

1-ethyl-2-(4-methoxyphenyl)-4-phenylpyrrole-3-carboxylic acid (PubChem CID 4271843) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is 1-ethyl-2-(4-methoxyphenyl)-4-phenylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-2-(4-methoxyphenyl)-4-phenylpyrrole-3-carboxylic acid
PubChem CID4271843
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name1-ethyl-2-(4-methoxyphenyl)-4-phenylpyrrole-3-carboxylic acid
SMILESCCn1cc(-c2ccccc2)c(C(=O)O)c1-c1ccc(OC)cc1
InChIInChI=1S/C20H19NO3/c1-3-21-13-17(14-7-5-4-6-8-14)18(20(22)23)19(21)15-9-11-16(24-2)12-10-15/h4-13H,3H2,1-2H3,(H,22,23)
InChIKeyBLADQQXPUJTFET-UHFFFAOYSA-N
XLogP4.55
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(4-methoxyphenyl)-4-phenylpyrrole-3-carboxylic acid?
The IUPAC name of 1-ethyl-2-(4-methoxyphenyl)-4-phenylpyrrole-3-carboxylic acid (CID 4271843) is 1-ethyl-2-(4-methoxyphenyl)-4-phenylpyrrole-3-carboxylic acid.
What is the SMILES notation for 1-ethyl-2-(4-methoxyphenyl)-4-phenylpyrrole-3-carboxylic acid?
The canonical SMILES for 1-ethyl-2-(4-methoxyphenyl)-4-phenylpyrrole-3-carboxylic acid is CCn1cc(-c2ccccc2)c(C(=O)O)c1-c1ccc(OC)cc1.
What is the InChIKey of 1-ethyl-2-(4-methoxyphenyl)-4-phenylpyrrole-3-carboxylic acid?
The InChIKey is BLADQQXPUJTFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3/c1-3-21-13-17(14-7-5-4-6-8-14)18(20(22)23)19(21)15-9-11-16(24-2)12-10-15/h4-13H,3H2,1-2H3,(H,22,23).
What are the key properties of 1-ethyl-2-(4-methoxyphenyl)-4-phenylpyrrole-3-carboxylic acid?
1-ethyl-2-(4-methoxyphenyl)-4-phenylpyrrole-3-carboxylic acid has a molecular weight of 321.38 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(4-methoxyphenyl)-4-phenylpyrrole-3-carboxylic acid is sourced from PubChem (CID 4271843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).