3-fluoro-4-pentadecyl-1H-pyrrole-2-carboxylic acid

C20H34FNO2 — CID 138687450

IUPAC3-fluoro-4-pentadecyl-1H-pyrrole-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCc1c[nH]c(C(=O)O)c1F
InChIInChI=1S/C20H34FNO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-16-22-19(18(17)21)20(23)24/h16,22H,2-15H2,1H3,(H,23,24)
InChIKeyQDOQBDXTGMSCJO-UHFFFAOYSA-N
MW339.50 g/mol
LogP6.49
Rot. Bonds15

About 3-fluoro-4-pentadecyl-1H-pyrrole-2-carboxylic acid

3-fluoro-4-pentadecyl-1H-pyrrole-2-carboxylic acid (PubChem CID 138687450) has the molecular formula C20H34FNO2 and a molecular weight of 339.50 g/mol. Its IUPAC name is 3-fluoro-4-pentadecyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-4-pentadecyl-1H-pyrrole-2-carboxylic acid
PubChem CID138687450
Molecular FormulaC20H34FNO2
Molecular Weight339.50 g/mol
Exact Mass339.26
IUPAC Name3-fluoro-4-pentadecyl-1H-pyrrole-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCc1c[nH]c(C(=O)O)c1F
InChIInChI=1S/C20H34FNO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-16-22-19(18(17)21)20(23)24/h16,22H,2-15H2,1H3,(H,23,24)
InChIKeyQDOQBDXTGMSCJO-UHFFFAOYSA-N
XLogP6.49
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.50
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-tetradecyl-1H-pyrrole-2-carboxylic acid
CID 138687447
2-(2-ethoxyethoxy)ethyl 4-dodecyl-3-fluoro-1H-pyrrole-2-carboxylate
CID 138687627
3-fluoro-4-(5-nonyl-2-pyridinyl)-1H-pyrrole-2-carboxylic acid
CID 155368118
3-fluoro-4-(4-nonyl-2-propan-2-ylphenyl)-1H-pyrrole-2-carboxylic acid
CID 155368132
ethyl 3-methyl-4-tridecyl-1H-pyrrole-2-carboxylate
CID 138687457
3-fluoro-5-tetradecyl-1H-pyrrole-2-carboxylic acid
CID 142604481
methyl 3-bromo-4-tridecyl-1H-pyrrole-2-carboxylate
CID 138687636
2,3-difluoro-4-pentylbenzoic acid
CID 19103630
3-hexadecyl-1H-indole-6-carboxylic acid
CID 12797258
3-octyl-1H-indole-6-carboxylic acid
CID 12797257
3,4-dihexyl-1H-pyrrole
CID 67204335
3-hydroxy-4-undecylbenzoic acid
CID 101311225

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-pentadecyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3-fluoro-4-pentadecyl-1H-pyrrole-2-carboxylic acid (CID 138687450) is 3-fluoro-4-pentadecyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-fluoro-4-pentadecyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3-fluoro-4-pentadecyl-1H-pyrrole-2-carboxylic acid is CCCCCCCCCCCCCCCc1c[nH]c(C(=O)O)c1F.
What is the InChIKey of 3-fluoro-4-pentadecyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is QDOQBDXTGMSCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34FNO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-16-22-19(18(17)21)20(23)24/h16,22H,2-15H2,1H3,(H,23,24).
What are the key properties of 3-fluoro-4-pentadecyl-1H-pyrrole-2-carboxylic acid?
3-fluoro-4-pentadecyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 339.50 g/mol, XLogP of 6.49, 15 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-pentadecyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 138687450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).