1-(3-fluorooctadecyl)pyrrole-2-carboxylic acid

C23H40FNO2 — CID 172701531

IUPAC1-(3-fluorooctadecyl)pyrrole-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCC(F)CCn1cccc1C(=O)O
InChIInChI=1S/C23H40FNO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-21(24)18-20-25-19-15-17-22(25)23(26)27/h15,17,19,21H,2-14,16,18,20H2,1H3,(H,26,27)
InChIKeyDAKMHTPFEWHCEB-UHFFFAOYSA-N
MW381.58 g/mol
LogP7.40
Rot. Bonds18

About 1-(3-fluorooctadecyl)pyrrole-2-carboxylic acid

1-(3-fluorooctadecyl)pyrrole-2-carboxylic acid (PubChem CID 172701531) has the molecular formula C23H40FNO2 and a molecular weight of 381.58 g/mol. Its IUPAC name is 1-(3-fluorooctadecyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-fluorooctadecyl)pyrrole-2-carboxylic acid
PubChem CID172701531
Molecular FormulaC23H40FNO2
Molecular Weight381.58 g/mol
Exact Mass381.30
IUPAC Name1-(3-fluorooctadecyl)pyrrole-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCC(F)CCn1cccc1C(=O)O
InChIInChI=1S/C23H40FNO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-21(24)18-20-25-19-15-17-22(25)23(26)27/h15,17,19,21H,2-14,16,18,20H2,1H3,(H,26,27)
InChIKeyDAKMHTPFEWHCEB-UHFFFAOYSA-N
XLogP7.40
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.58
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-fluorotridecyl)pyrrole-2-carboxylic acid
CID 172805172
1-decylpyrrole-2-carboxylic acid
CID 79103270
2-(2-oxopyrrolidin-1-yl)ethyl 1-(3-fluorotridecyl)pyrrole-2-carboxylate
CID 172713977
1-[2-(1-hexan-2-ylcyclohexa-2,4-dien-1-yl)ethyl]pyrrole-2-carboxylic acid
CID 174250196
1-[(2S)-2-fluorotetradecyl]pyrrole-3-carboxylic acid
CID 155368041
1-[2-[di(propan-2-yl)amino]ethyl]pyrrole-2-carboxylic acid
CID 43477084
1-[[4-(4-pentylphenyl)phenyl]methyl]pyrrole-2-carboxylic acid
CID 67750719
1-(2-methylsulfonylethyl)pyrrole-2-carboxylic acid
CID 60926704
(5S)-5-fluorotetradecan-1-ol
CID 139697947
N-heptan-2-yl-1-methylpyrrole-2-carboxamide
CID 102603550
2-(2-fluorodecyl)-3-(3,4,5-trifluorophenyl)benzoic acid
CID 70178502
1-pentylpyrrol-2-amine
CID 68716148

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorooctadecyl)pyrrole-2-carboxylic acid?
The IUPAC name of 1-(3-fluorooctadecyl)pyrrole-2-carboxylic acid (CID 172701531) is 1-(3-fluorooctadecyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-(3-fluorooctadecyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 1-(3-fluorooctadecyl)pyrrole-2-carboxylic acid is CCCCCCCCCCCCCCCC(F)CCn1cccc1C(=O)O.
What is the InChIKey of 1-(3-fluorooctadecyl)pyrrole-2-carboxylic acid?
The InChIKey is DAKMHTPFEWHCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40FNO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-21(24)18-20-25-19-15-17-22(25)23(26)27/h15,17,19,21H,2-14,16,18,20H2,1H3,(H,26,27).
What are the key properties of 1-(3-fluorooctadecyl)pyrrole-2-carboxylic acid?
1-(3-fluorooctadecyl)pyrrole-2-carboxylic acid has a molecular weight of 381.58 g/mol, XLogP of 7.40, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorooctadecyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 172701531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).