4-(4-ethylphenyl)-4-pyrrol-1-ylbutanoic acid

C16H19NO2 — CID 112519048

IUPAC4-(4-ethylphenyl)-4-pyrrol-1-ylbutanoic acid
SMILESCCc1ccc(C(CCC(=O)O)n2cccc2)cc1
InChIInChI=1S/C16H19NO2/c1-2-13-5-7-14(8-6-13)15(9-10-16(18)19)17-11-3-4-12-17/h3-8,11-12,15H,2,9-10H2,1H3,(H,18,19)
InChIKeyRWRKQOLANLEROM-UHFFFAOYSA-N
MW257.33 g/mol
LogP3.50
Rot. Bonds6

About 4-(4-ethylphenyl)-4-pyrrol-1-ylbutanoic acid

4-(4-ethylphenyl)-4-pyrrol-1-ylbutanoic acid (PubChem CID 112519048) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is 4-(4-ethylphenyl)-4-pyrrol-1-ylbutanoic acid.

Molecular Properties

Compound Name4-(4-ethylphenyl)-4-pyrrol-1-ylbutanoic acid
PubChem CID112519048
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name4-(4-ethylphenyl)-4-pyrrol-1-ylbutanoic acid
SMILESCCc1ccc(C(CCC(=O)O)n2cccc2)cc1
InChIInChI=1S/C16H19NO2/c1-2-13-5-7-14(8-6-13)15(9-10-16(18)19)17-11-3-4-12-17/h3-8,11-12,15H,2,9-10H2,1H3,(H,18,19)
InChIKeyRWRKQOLANLEROM-UHFFFAOYSA-N
XLogP3.50
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-ethylphenyl)-4-(methylamino)butanoic acid
CID 112517844
5-(4-ethylphenyl)-4-(methylamino)-5-oxopentanoic acid
CID 82347772
5-(4-ethylphenyl)-5-hydroxy-4-(propan-2-ylamino)pentanoic acid
CID 82347753
2-[carboxymethyl-[1-(4-ethylphenyl)ethyl]amino]acetic acid
CID 65065586
3-[1-(4-ethylphenyl)propylamino]propanoic acid
CID 43310130
3-[[carboxy-(4-ethylphenyl)methyl]amino]propanoic acid
CID 84747535
1-[1-(4-ethylphenyl)propyl]piperidine-4-carboxylic acid
CID 5196353
3-[1-(4-ethylphenyl)propyl-methylamino]propanoic acid
CID 65063117
5-[1-(4-ethylphenyl)ethylamino]-5-oxopentanoic acid
CID 60662045
4-[4-(hydroxymethyl)phenyl]pentanoic acid
CID 172883512
(3S)-N-(4-ethylphenyl)-3-(furan-2-yl)-3-pyrrol-1-ylpropanamide
CID 92709021
2-phenyl-2-pyrrol-1-ylethanamine
CID 63763733

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylphenyl)-4-pyrrol-1-ylbutanoic acid?
The IUPAC name of 4-(4-ethylphenyl)-4-pyrrol-1-ylbutanoic acid (CID 112519048) is 4-(4-ethylphenyl)-4-pyrrol-1-ylbutanoic acid.
What is the SMILES notation for 4-(4-ethylphenyl)-4-pyrrol-1-ylbutanoic acid?
The canonical SMILES for 4-(4-ethylphenyl)-4-pyrrol-1-ylbutanoic acid is CCc1ccc(C(CCC(=O)O)n2cccc2)cc1.
What is the InChIKey of 4-(4-ethylphenyl)-4-pyrrol-1-ylbutanoic acid?
The InChIKey is RWRKQOLANLEROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-2-13-5-7-14(8-6-13)15(9-10-16(18)19)17-11-3-4-12-17/h3-8,11-12,15H,2,9-10H2,1H3,(H,18,19).
What are the key properties of 4-(4-ethylphenyl)-4-pyrrol-1-ylbutanoic acid?
4-(4-ethylphenyl)-4-pyrrol-1-ylbutanoic acid has a molecular weight of 257.33 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylphenyl)-4-pyrrol-1-ylbutanoic acid is sourced from PubChem (CID 112519048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).