3-(4-butoxyphenyl)-5-phenyl-1H-pyrrole-2-carboxylic acid

C21H21NO3 — CID 70836257

IUPAC3-(4-butoxyphenyl)-5-phenyl-1H-pyrrole-2-carboxylic acid
SMILESCCCCOc1ccc(-c2cc(-c3ccccc3)[nH]c2C(=O)O)cc1
InChIInChI=1S/C21H21NO3/c1-2-3-13-25-17-11-9-15(10-12-17)18-14-19(22-20(18)21(23)24)16-7-5-4-6-8-16/h4-12,14,22H,2-3,13H2,1H3,(H,23,24)
InChIKeyZDKKLQCNEWDMLZ-UHFFFAOYSA-N
MW335.40 g/mol
LogP5.23
Rot. Bonds7

About 3-(4-butoxyphenyl)-5-phenyl-1H-pyrrole-2-carboxylic acid

3-(4-butoxyphenyl)-5-phenyl-1H-pyrrole-2-carboxylic acid (PubChem CID 70836257) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is 3-(4-butoxyphenyl)-5-phenyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-butoxyphenyl)-5-phenyl-1H-pyrrole-2-carboxylic acid
PubChem CID70836257
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name3-(4-butoxyphenyl)-5-phenyl-1H-pyrrole-2-carboxylic acid
SMILESCCCCOc1ccc(-c2cc(-c3ccccc3)[nH]c2C(=O)O)cc1
InChIInChI=1S/C21H21NO3/c1-2-3-13-25-17-11-9-15(10-12-17)18-14-19(22-20(18)21(23)24)16-7-5-4-6-8-16/h4-12,14,22H,2-3,13H2,1H3,(H,23,24)
InChIKeyZDKKLQCNEWDMLZ-UHFFFAOYSA-N
XLogP5.23
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.40
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis(3,5-diphenyl-1H-pyrrol-2-yl)methanone
CID 153465332
2-(4-decoxyphenyl)benzoic acid
CID 19898368
4-[2-(4-octoxyphenyl)phenyl]benzoic acid
CID 131719004
5-dodecoxy-2-phenylbenzoic acid
CID 23289015
ethyl 5-(4-iodophenyl)-3-phenyl-1H-pyrrole-2-carboxylate
CID 102235864
methyl 8-[3-(4-methoxyphenyl)-5-phenyl-1H-pyrrol-2-yl]-8-oxooctanoate
CID 157267999
acetic acid;butoxybenzene
CID 162338086
1-pentoxy-4-phenylbenzene
CID 7021155
5-butoxy-2-phenylphenol
CID 70451587
2-(4-propoxyphenyl)benzoic acid
CID 62802761
3-(4-hexoxyphenyl)-4-(4-octoxyphenyl)benzoic acid
CID 154106554
2-(4-butoxyphenyl)-4-hexoxybenzoic acid
CID 70214370

Frequently Asked Questions

What is the IUPAC name of 3-(4-butoxyphenyl)-5-phenyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3-(4-butoxyphenyl)-5-phenyl-1H-pyrrole-2-carboxylic acid (CID 70836257) is 3-(4-butoxyphenyl)-5-phenyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-(4-butoxyphenyl)-5-phenyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3-(4-butoxyphenyl)-5-phenyl-1H-pyrrole-2-carboxylic acid is CCCCOc1ccc(-c2cc(-c3ccccc3)[nH]c2C(=O)O)cc1.
What is the InChIKey of 3-(4-butoxyphenyl)-5-phenyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is ZDKKLQCNEWDMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3/c1-2-3-13-25-17-11-9-15(10-12-17)18-14-19(22-20(18)21(23)24)16-7-5-4-6-8-16/h4-12,14,22H,2-3,13H2,1H3,(H,23,24).
What are the key properties of 3-(4-butoxyphenyl)-5-phenyl-1H-pyrrole-2-carboxylic acid?
3-(4-butoxyphenyl)-5-phenyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 335.40 g/mol, XLogP of 5.23, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butoxyphenyl)-5-phenyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 70836257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).