3-[5-(4-fluorophenyl)-1-propylpyrrol-2-yl]propanoic acid

C16H18FNO2 — CID 893693

IUPAC3-[5-(4-fluorophenyl)-1-propylpyrrol-2-yl]propanoic acid
SMILESCCCn1c(CCC(=O)O)ccc1-c1ccc(F)cc1
InChIInChI=1S/C16H18FNO2/c1-2-11-18-14(8-10-16(19)20)7-9-15(18)12-3-5-13(17)6-4-12/h3-7,9H,2,8,10-11H2,1H3,(H,19,20)
InChIKeyCXJZVQVXKVWEGC-UHFFFAOYSA-N
MW275.32 g/mol
LogP3.72
Rot. Bonds6

About 3-[5-(4-fluorophenyl)-1-propylpyrrol-2-yl]propanoic acid

3-[5-(4-fluorophenyl)-1-propylpyrrol-2-yl]propanoic acid (PubChem CID 893693) has the molecular formula C16H18FNO2 and a molecular weight of 275.32 g/mol. Its IUPAC name is 3-[5-(4-fluorophenyl)-1-propylpyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(4-fluorophenyl)-1-propylpyrrol-2-yl]propanoic acid
PubChem CID893693
Molecular FormulaC16H18FNO2
Molecular Weight275.32 g/mol
Exact Mass275.13
IUPAC Name3-[5-(4-fluorophenyl)-1-propylpyrrol-2-yl]propanoic acid
SMILESCCCn1c(CCC(=O)O)ccc1-c1ccc(F)cc1
InChIInChI=1S/C16H18FNO2/c1-2-11-18-14(8-10-16(19)20)7-9-15(18)12-3-5-13(17)6-4-12/h3-7,9H,2,8,10-11H2,1H3,(H,19,20)
InChIKeyCXJZVQVXKVWEGC-UHFFFAOYSA-N
XLogP3.72
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_C(8)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-fluorophenyl)-1-propylpyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[5-(4-fluorophenyl)-1-propylpyrrol-2-yl]propanoic acid (CID 893693) is 3-[5-(4-fluorophenyl)-1-propylpyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(4-fluorophenyl)-1-propylpyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(4-fluorophenyl)-1-propylpyrrol-2-yl]propanoic acid is CCCn1c(CCC(=O)O)ccc1-c1ccc(F)cc1.
What is the InChIKey of 3-[5-(4-fluorophenyl)-1-propylpyrrol-2-yl]propanoic acid?
The InChIKey is CXJZVQVXKVWEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO2/c1-2-11-18-14(8-10-16(19)20)7-9-15(18)12-3-5-13(17)6-4-12/h3-7,9H,2,8,10-11H2,1H3,(H,19,20).
What are the key properties of 3-[5-(4-fluorophenyl)-1-propylpyrrol-2-yl]propanoic acid?
3-[5-(4-fluorophenyl)-1-propylpyrrol-2-yl]propanoic acid has a molecular weight of 275.32 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-fluorophenyl)-1-propylpyrrol-2-yl]propanoic acid is sourced from PubChem (CID 893693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).