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

C20H25F2NO2 — CID 155367711

IUPAC3-fluoro-5-(2-fluoro-4-nonylphenyl)-1H-pyrrole-2-carboxylic acid
SMILESCCCCCCCCCc1ccc(-c2cc(F)c(C(=O)O)[nH]2)c(F)c1
InChIInChI=1S/C20H25F2NO2/c1-2-3-4-5-6-7-8-9-14-10-11-15(16(21)12-14)18-13-17(22)19(23-18)20(24)25/h10-13,23H,2-9H2,1H3,(H,24,25)
InChIKeyFTVBGRGOSATZTP-UHFFFAOYSA-N
MW349.42 g/mol
LogP5.95
Rot. Bonds10

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

3-fluoro-5-(2-fluoro-4-nonylphenyl)-1H-pyrrole-2-carboxylic acid (PubChem CID 155367711) has the molecular formula C20H25F2NO2 and a molecular weight of 349.42 g/mol. Its IUPAC name is 3-fluoro-5-(2-fluoro-4-nonylphenyl)-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-5-(2-fluoro-4-nonylphenyl)-1H-pyrrole-2-carboxylic acid
PubChem CID155367711
Molecular FormulaC20H25F2NO2
Molecular Weight349.42 g/mol
Exact Mass349.19
IUPAC Name3-fluoro-5-(2-fluoro-4-nonylphenyl)-1H-pyrrole-2-carboxylic acid
SMILESCCCCCCCCCc1ccc(-c2cc(F)c(C(=O)O)[nH]2)c(F)c1
InChIInChI=1S/C20H25F2NO2/c1-2-3-4-5-6-7-8-9-14-10-11-15(16(21)12-14)18-13-17(22)19(23-18)20(24)25/h10-13,23H,2-9H2,1H3,(H,24,25)
InChIKeyFTVBGRGOSATZTP-UHFFFAOYSA-N
XLogP5.95
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.42
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-fluoro-5-(2-fluoro-4-nonylphenyl)-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-fluoro-5-(3-nonylphenyl)-1H-pyrrole-2-carboxylic acid
CID 155368038
2-fluoro-4-nonylbenzoic acid
CID 57292315
4-[2-(2-fluoro-4-pentylphenyl)-4-octylphenyl]benzoic acid
CID 67897290
3-fluoro-5-tetradecyl-1H-pyrrole-2-carboxylic acid
CID 142604481
2-fluoro-1-(4-heptylphenyl)-4-[2-(4-pentylphenyl)ethyl]benzene
CID 19906944
4-butyl-2-fluoro-1-[4-[2-(4-pentylphenyl)ethyl]phenyl]benzene
CID 19906913
3-fluoro-4-(4-nonyl-2-propan-2-ylphenyl)-1H-pyrrole-2-carboxylic acid
CID 155368132
2,3-difluoro-1-(2-fluoro-4-nonylphenyl)-4-(4-nonylphenyl)benzene
CID 10768709
2-fluoro-5-(2-fluoro-4-heptylphenyl)pyridine
CID 19765344
4-(2,4-difluorophenyl)-2-(4-heptylphenyl)benzoic acid
CID 158231755
2,3-difluoro-6-(2-fluoro-4-hexylphenyl)naphthalene
CID 139847283
[4-(2-fluoro-4-hexylphenyl)phenyl] 2-methylidenebutanoate
CID 153494838

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(2-fluoro-4-nonylphenyl)-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3-fluoro-5-(2-fluoro-4-nonylphenyl)-1H-pyrrole-2-carboxylic acid (CID 155367711) is 3-fluoro-5-(2-fluoro-4-nonylphenyl)-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-fluoro-5-(2-fluoro-4-nonylphenyl)-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3-fluoro-5-(2-fluoro-4-nonylphenyl)-1H-pyrrole-2-carboxylic acid is CCCCCCCCCc1ccc(-c2cc(F)c(C(=O)O)[nH]2)c(F)c1.
What is the InChIKey of 3-fluoro-5-(2-fluoro-4-nonylphenyl)-1H-pyrrole-2-carboxylic acid?
The InChIKey is FTVBGRGOSATZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2NO2/c1-2-3-4-5-6-7-8-9-14-10-11-15(16(21)12-14)18-13-17(22)19(23-18)20(24)25/h10-13,23H,2-9H2,1H3,(H,24,25).
What are the key properties of 3-fluoro-5-(2-fluoro-4-nonylphenyl)-1H-pyrrole-2-carboxylic acid?
3-fluoro-5-(2-fluoro-4-nonylphenyl)-1H-pyrrole-2-carboxylic acid has a molecular weight of 349.42 g/mol, XLogP of 5.95, 10 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(2-fluoro-4-nonylphenyl)-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 155367711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).