2-(5-benzoyl-1,4-dimethylpyrrol-2-yl)-2-(2-fluoro-4-nitrophenyl)acetic acid

C21H17FN2O5 — CID 140996320

IUPAC2-(5-benzoyl-1,4-dimethylpyrrol-2-yl)-2-(2-fluoro-4-nitrophenyl)acetic acid
SMILESCc1cc(C(C(=O)O)c2ccc([N+](=O)[O-])cc2F)n(C)c1C(=O)c1ccccc1
InChIInChI=1S/C21H17FN2O5/c1-12-10-17(23(2)19(12)20(25)13-6-4-3-5-7-13)18(21(26)27)15-9-8-14(24(28)29)11-16(15)22/h3-11,18H,1-2H3,(H,26,27)
InChIKeyMOWYGQJAGQIENQ-UHFFFAOYSA-N
MW396.37 g/mol
LogP3.83
Rot. Bonds6

About 2-(5-benzoyl-1,4-dimethylpyrrol-2-yl)-2-(2-fluoro-4-nitrophenyl)acetic acid

2-(5-benzoyl-1,4-dimethylpyrrol-2-yl)-2-(2-fluoro-4-nitrophenyl)acetic acid (PubChem CID 140996320) has the molecular formula C21H17FN2O5 and a molecular weight of 396.37 g/mol. Its IUPAC name is 2-(5-benzoyl-1,4-dimethylpyrrol-2-yl)-2-(2-fluoro-4-nitrophenyl)acetic acid.

Molecular Properties

Compound Name2-(5-benzoyl-1,4-dimethylpyrrol-2-yl)-2-(2-fluoro-4-nitrophenyl)acetic acid
PubChem CID140996320
Molecular FormulaC21H17FN2O5
Molecular Weight396.37 g/mol
Exact Mass396.11
IUPAC Name2-(5-benzoyl-1,4-dimethylpyrrol-2-yl)-2-(2-fluoro-4-nitrophenyl)acetic acid
SMILESCc1cc(C(C(=O)O)c2ccc([N+](=O)[O-])cc2F)n(C)c1C(=O)c1ccccc1
InChIInChI=1S/C21H17FN2O5/c1-12-10-17(23(2)19(12)20(25)13-6-4-3-5-7-13)18(21(26)27)15-9-8-14(24(28)29)11-16(15)22/h3-11,18H,1-2H3,(H,26,27)
InChIKeyMOWYGQJAGQIENQ-UHFFFAOYSA-N
XLogP3.83
TPSA102.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(5-benzoyl-1,4-dimethylpyrrol-2-yl)-2-(2-fluoro-4-nitrophenyl)acetic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(5-benzoyl-1,4-dimethylpyrrol-2-yl)-2-(2-fluoro-4-nitrophenyl)acetic acid?
The IUPAC name of 2-(5-benzoyl-1,4-dimethylpyrrol-2-yl)-2-(2-fluoro-4-nitrophenyl)acetic acid (CID 140996320) is 2-(5-benzoyl-1,4-dimethylpyrrol-2-yl)-2-(2-fluoro-4-nitrophenyl)acetic acid.
What is the SMILES notation for 2-(5-benzoyl-1,4-dimethylpyrrol-2-yl)-2-(2-fluoro-4-nitrophenyl)acetic acid?
The canonical SMILES for 2-(5-benzoyl-1,4-dimethylpyrrol-2-yl)-2-(2-fluoro-4-nitrophenyl)acetic acid is Cc1cc(C(C(=O)O)c2ccc([N+](=O)[O-])cc2F)n(C)c1C(=O)c1ccccc1.
What is the InChIKey of 2-(5-benzoyl-1,4-dimethylpyrrol-2-yl)-2-(2-fluoro-4-nitrophenyl)acetic acid?
The InChIKey is MOWYGQJAGQIENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O5/c1-12-10-17(23(2)19(12)20(25)13-6-4-3-5-7-13)18(21(26)27)15-9-8-14(24(28)29)11-16(15)22/h3-11,18H,1-2H3,(H,26,27).
What are the key properties of 2-(5-benzoyl-1,4-dimethylpyrrol-2-yl)-2-(2-fluoro-4-nitrophenyl)acetic acid?
2-(5-benzoyl-1,4-dimethylpyrrol-2-yl)-2-(2-fluoro-4-nitrophenyl)acetic acid has a molecular weight of 396.37 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-benzoyl-1,4-dimethylpyrrol-2-yl)-2-(2-fluoro-4-nitrophenyl)acetic acid is sourced from PubChem (CID 140996320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).