5-[2-(4-fluorophenyl)ethyl]-1-[(4-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid

C20H16F2N2O4 — CID 10691525

IUPAC5-[2-(4-fluorophenyl)ethyl]-1-[(4-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid
SMILESO=C(O)c1cc([N+](=O)[O-])c(CCc2ccc(F)cc2)n1Cc1ccc(F)cc1
InChIInChI=1S/C20H16F2N2O4/c21-15-6-1-13(2-7-15)5-10-17-18(24(27)28)11-19(20(25)26)23(17)12-14-3-8-16(22)9-4-14/h1-4,6-9,11H,5,10,12H2,(H,25,26)
InChIKeyXEOIZNOWNOHVOF-UHFFFAOYSA-N
MW386.35 g/mol
LogP4.21
Rot. Bonds7

About 5-[2-(4-fluorophenyl)ethyl]-1-[(4-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid

5-[2-(4-fluorophenyl)ethyl]-1-[(4-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid (PubChem CID 10691525) has the molecular formula C20H16F2N2O4 and a molecular weight of 386.35 g/mol. Its IUPAC name is 5-[2-(4-fluorophenyl)ethyl]-1-[(4-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-(4-fluorophenyl)ethyl]-1-[(4-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid
PubChem CID10691525
Molecular FormulaC20H16F2N2O4
Molecular Weight386.35 g/mol
Exact Mass386.11
IUPAC Name5-[2-(4-fluorophenyl)ethyl]-1-[(4-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid
SMILESO=C(O)c1cc([N+](=O)[O-])c(CCc2ccc(F)cc2)n1Cc1ccc(F)cc1
InChIInChI=1S/C20H16F2N2O4/c21-15-6-1-13(2-7-15)5-10-17-18(24(27)28)11-19(20(25)26)23(17)12-14-3-8-16(22)9-4-14/h1-4,6-9,11H,5,10,12H2,(H,25,26)
InChIKeyXEOIZNOWNOHVOF-UHFFFAOYSA-N
XLogP4.21
TPSA85.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.35
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(Benzyl)(4-nitrophenyl)amino]-1-methylpyrrole-2-carboxylic acid
CID 44568500
1-benzyl-5-nitro-1H-indole-2-carboxylic acid
CID 90153070
3-(2-Carboxyethyl)-1-(cyclopropylmethyl)-7-nitroindole-2-carboxylic acid
CID 118725800
1-Benzyl-3-(2-carboxyethyl)-7-nitroindole-2-carboxylic acid
CID 118725801
5-Nitro-1-(3-phenylpropyl)indole-2-carboxylic acid
CID 164610001
5-Nitro-1-(5-phenylpentyl)indole-2-carboxylic acid
CID 164619150
5-Nitro-1-(2-phenylethyl)indole-2-carboxylic acid
CID 164627611
5-Nitro-1-(4-phenylbutyl)indole-2-carboxylic acid
CID 164628172
5-Phenyl-1-(phenylmethyl)-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid
CID 15360079
1-(2-Fluorobenzyl)-5-nitro-1H-indole-2-carboxylic acid
CID 12068607
1-(2,6-Difluorobenzyl)-5-nitro-1H-indole-2-carboxylic acid
CID 12068608
1-[(4-Fluorophenyl)methyl]-5-phenylpyrrole-2-carboxylic acid
CID 18363446

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-fluorophenyl)ethyl]-1-[(4-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid?
The IUPAC name of 5-[2-(4-fluorophenyl)ethyl]-1-[(4-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid (CID 10691525) is 5-[2-(4-fluorophenyl)ethyl]-1-[(4-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid.
What is the SMILES notation for 5-[2-(4-fluorophenyl)ethyl]-1-[(4-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid?
The canonical SMILES for 5-[2-(4-fluorophenyl)ethyl]-1-[(4-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid is O=C(O)c1cc([N+](=O)[O-])c(CCc2ccc(F)cc2)n1Cc1ccc(F)cc1.
What is the InChIKey of 5-[2-(4-fluorophenyl)ethyl]-1-[(4-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid?
The InChIKey is XEOIZNOWNOHVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N2O4/c21-15-6-1-13(2-7-15)5-10-17-18(24(27)28)11-19(20(25)26)23(17)12-14-3-8-16(22)9-4-14/h1-4,6-9,11H,5,10,12H2,(H,25,26).
What are the key properties of 5-[2-(4-fluorophenyl)ethyl]-1-[(4-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid?
5-[2-(4-fluorophenyl)ethyl]-1-[(4-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid has a molecular weight of 386.35 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-fluorophenyl)ethyl]-1-[(4-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid is sourced from PubChem (CID 10691525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).