4-[5-(4-tert-butylphenyl)-1H-pyrrol-2-yl]benzoic acid

C21H21NO2 — CID 170555585

IUPAC4-[5-(4-tert-butylphenyl)-1H-pyrrol-2-yl]benzoic acid
SMILESCC(C)(C)c1ccc(-c2ccc(-c3ccc(C(=O)O)cc3)[nH]2)cc1
InChIInChI=1S/C21H21NO2/c1-21(2,3)17-10-8-15(9-11-17)19-13-12-18(22-19)14-4-6-16(7-5-14)20(23)24/h4-13,22H,1-3H3,(H,23,24)
InChIKeyQPKQAAGRCHONNI-UHFFFAOYSA-N
MW319.40 g/mol
LogP5.34
Rot. Bonds3

About 4-[5-(4-tert-butylphenyl)-1H-pyrrol-2-yl]benzoic acid

4-[5-(4-tert-butylphenyl)-1H-pyrrol-2-yl]benzoic acid (PubChem CID 170555585) has the molecular formula C21H21NO2 and a molecular weight of 319.40 g/mol. Its IUPAC name is 4-[5-(4-tert-butylphenyl)-1H-pyrrol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(4-tert-butylphenyl)-1H-pyrrol-2-yl]benzoic acid
PubChem CID170555585
Molecular FormulaC21H21NO2
Molecular Weight319.40 g/mol
Exact Mass319.16
IUPAC Name4-[5-(4-tert-butylphenyl)-1H-pyrrol-2-yl]benzoic acid
SMILESCC(C)(C)c1ccc(-c2ccc(-c3ccc(C(=O)O)cc3)[nH]2)cc1
InChIInChI=1S/C21H21NO2/c1-21(2,3)17-10-8-15(9-11-17)19-13-12-18(22-19)14-4-6-16(7-5-14)20(23)24/h4-13,22H,1-3H3,(H,23,24)
InChIKeyQPKQAAGRCHONNI-UHFFFAOYSA-N
XLogP5.34
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.40
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

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4-[5-(8-ethylnaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-tert-butylphenyl)-1H-pyrrol-2-yl]benzoic acid?
The IUPAC name of 4-[5-(4-tert-butylphenyl)-1H-pyrrol-2-yl]benzoic acid (CID 170555585) is 4-[5-(4-tert-butylphenyl)-1H-pyrrol-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-(4-tert-butylphenyl)-1H-pyrrol-2-yl]benzoic acid?
The canonical SMILES for 4-[5-(4-tert-butylphenyl)-1H-pyrrol-2-yl]benzoic acid is CC(C)(C)c1ccc(-c2ccc(-c3ccc(C(=O)O)cc3)[nH]2)cc1.
What is the InChIKey of 4-[5-(4-tert-butylphenyl)-1H-pyrrol-2-yl]benzoic acid?
The InChIKey is QPKQAAGRCHONNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2/c1-21(2,3)17-10-8-15(9-11-17)19-13-12-18(22-19)14-4-6-16(7-5-14)20(23)24/h4-13,22H,1-3H3,(H,23,24).
What are the key properties of 4-[5-(4-tert-butylphenyl)-1H-pyrrol-2-yl]benzoic acid?
4-[5-(4-tert-butylphenyl)-1H-pyrrol-2-yl]benzoic acid has a molecular weight of 319.40 g/mol, XLogP of 5.34, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-tert-butylphenyl)-1H-pyrrol-2-yl]benzoic acid is sourced from PubChem (CID 170555585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).