5-(4-decylcyclohexyl)-3-fluoro-1H-pyrrole-2-carboxylic acid

C21H34FNO2 — CID 155367797

IUPAC5-(4-decylcyclohexyl)-3-fluoro-1H-pyrrole-2-carboxylic acid
SMILESCCCCCCCCCCC1CCC(c2cc(F)c(C(=O)O)[nH]2)CC1
InChIInChI=1S/C21H34FNO2/c1-2-3-4-5-6-7-8-9-10-16-11-13-17(14-12-16)19-15-18(22)20(23-19)21(24)25/h15-17,23H,2-14H2,1H3,(H,24,25)
InChIKeyUOUGWEOQCIVACP-UHFFFAOYSA-N
MW351.51 g/mol
LogP6.66
Rot. Bonds11

About 5-(4-decylcyclohexyl)-3-fluoro-1H-pyrrole-2-carboxylic acid

5-(4-decylcyclohexyl)-3-fluoro-1H-pyrrole-2-carboxylic acid (PubChem CID 155367797) has the molecular formula C21H34FNO2 and a molecular weight of 351.51 g/mol. Its IUPAC name is 5-(4-decylcyclohexyl)-3-fluoro-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-decylcyclohexyl)-3-fluoro-1H-pyrrole-2-carboxylic acid
PubChem CID155367797
Molecular FormulaC21H34FNO2
Molecular Weight351.51 g/mol
Exact Mass351.26
IUPAC Name5-(4-decylcyclohexyl)-3-fluoro-1H-pyrrole-2-carboxylic acid
SMILESCCCCCCCCCCC1CCC(c2cc(F)c(C(=O)O)[nH]2)CC1
InChIInChI=1S/C21H34FNO2/c1-2-3-4-5-6-7-8-9-10-16-11-13-17(14-12-16)19-15-18(22)20(23-19)21(24)25/h15-17,23H,2-14H2,1H3,(H,24,25)
InChIKeyUOUGWEOQCIVACP-UHFFFAOYSA-N
XLogP6.66
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.51
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-(4-decylcyclohexyl)-3-fluoro-1H-pyrrole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,5-difluoro-4-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoic acid
CID 141020406
4-(4-heptylcyclohexyl)benzoic acid
CID 12700035
2,6-difluoro-4-(4-pentylcyclohexyl)-3-(3,4,5-trifluorophenyl)benzoic acid
CID 18410846
1-fluoro-4-(4-octylcyclohexyl)benzene
CID 20560899
1-fluoro-4-(4-tridecylcyclohexyl)benzene
CID 20560903
[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl] acetate
CID 54042574
1,2,3-trifluoro-5-[4-[3-(4-pentylcyclohexyl)propyl]cyclohexyl]benzene
CID 139725203
4-(4-pentylcyclohexyl)-2-(3,4,5-trifluorophenyl)benzoic acid
CID 70257779
2-fluoro-4-(4-pentylcyclohexyl)benzoyl chloride
CID 54397331
tetradecane;undecylcyclopropane
CID 173215670
1,4-dihexylcyclohexane
CID 22947938
octadecane;pentadecylcyclopropane
CID 173301851

Frequently Asked Questions

What is the IUPAC name of 5-(4-decylcyclohexyl)-3-fluoro-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 5-(4-decylcyclohexyl)-3-fluoro-1H-pyrrole-2-carboxylic acid (CID 155367797) is 5-(4-decylcyclohexyl)-3-fluoro-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 5-(4-decylcyclohexyl)-3-fluoro-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 5-(4-decylcyclohexyl)-3-fluoro-1H-pyrrole-2-carboxylic acid is CCCCCCCCCCC1CCC(c2cc(F)c(C(=O)O)[nH]2)CC1.
What is the InChIKey of 5-(4-decylcyclohexyl)-3-fluoro-1H-pyrrole-2-carboxylic acid?
The InChIKey is UOUGWEOQCIVACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34FNO2/c1-2-3-4-5-6-7-8-9-10-16-11-13-17(14-12-16)19-15-18(22)20(23-19)21(24)25/h15-17,23H,2-14H2,1H3,(H,24,25).
What are the key properties of 5-(4-decylcyclohexyl)-3-fluoro-1H-pyrrole-2-carboxylic acid?
5-(4-decylcyclohexyl)-3-fluoro-1H-pyrrole-2-carboxylic acid has a molecular weight of 351.51 g/mol, XLogP of 6.66, 11 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-decylcyclohexyl)-3-fluoro-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 155367797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).