3-[2,5-bis(4-fluorophenyl)-1H-pyrrol-3-yl]propanal

C19H15F2NO — CID 169229930

IUPAC3-[2,5-bis(4-fluorophenyl)-1H-pyrrol-3-yl]propanal
SMILESO=CCCc1cc(-c2ccc(F)cc2)[nH]c1-c1ccc(F)cc1
InChIInChI=1S/C19H15F2NO/c20-16-7-3-13(4-8-16)18-12-15(2-1-11-23)19(22-18)14-5-9-17(21)10-6-14/h3-12,22H,1-2H2
InChIKeyARNFNAMUTPBAEQ-UHFFFAOYSA-N
MW311.33 g/mol
LogP4.76
Rot. Bonds5

About 3-[2,5-bis(4-fluorophenyl)-1H-pyrrol-3-yl]propanal

3-[2,5-bis(4-fluorophenyl)-1H-pyrrol-3-yl]propanal (PubChem CID 169229930) has the molecular formula C19H15F2NO and a molecular weight of 311.33 g/mol. Its IUPAC name is 3-[2,5-bis(4-fluorophenyl)-1H-pyrrol-3-yl]propanal.

Molecular Properties

Compound Name3-[2,5-bis(4-fluorophenyl)-1H-pyrrol-3-yl]propanal
PubChem CID169229930
Molecular FormulaC19H15F2NO
Molecular Weight311.33 g/mol
Exact Mass311.11
IUPAC Name3-[2,5-bis(4-fluorophenyl)-1H-pyrrol-3-yl]propanal
SMILESO=CCCc1cc(-c2ccc(F)cc2)[nH]c1-c1ccc(F)cc1
InChIInChI=1S/C19H15F2NO/c20-16-7-3-13(4-8-16)18-12-15(2-1-11-23)19(22-18)14-5-9-17(21)10-6-14/h3-12,22H,1-2H2
InChIKeyARNFNAMUTPBAEQ-UHFFFAOYSA-N
XLogP4.76
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,5-Diphenyl-1H-pyrrole
CID 244877
2,5-Diphenyl-1H-pyrrole-3-carbaldehyde
CID 619021
5-Phenyl-1H-pyrrole-2-carbaldehyde
CID 598782
Guyvqscarhbgsb-uhfffaoysa-
CID 3436213
3-(2-methyl-1H-indol-3-yl)propanal
CID 12643579
2,3-diphenyl-5-(trifluoromethyl)-1H-pyrrole
CID 15318966
Phenyl(5-phenyl-1H-pyrrol-2-yl)methanone
CID 13413078
2-Benzyl-5-phenyl-1H-pyrrole
CID 57423709
1-(5-(2-fluorobenzoyl)-1-methyl-1H-pyrrol-2-yl)-2-phenylethan-1-one
CID 175680536
2-Heptafluoropropyl-3,5-diphenyl-1H-pyrrole
CID 10596354
4-fluoro-5-phenyl-1H-pyrrole-2-carbaldehyde
CID 25215147
2-[2-(4-fluorophenyl)-1H-indol-3-yl]acetamide
CID 57469576

Frequently Asked Questions

What is the IUPAC name of 3-[2,5-bis(4-fluorophenyl)-1H-pyrrol-3-yl]propanal?
The IUPAC name of 3-[2,5-bis(4-fluorophenyl)-1H-pyrrol-3-yl]propanal (CID 169229930) is 3-[2,5-bis(4-fluorophenyl)-1H-pyrrol-3-yl]propanal.
What is the SMILES notation for 3-[2,5-bis(4-fluorophenyl)-1H-pyrrol-3-yl]propanal?
The canonical SMILES for 3-[2,5-bis(4-fluorophenyl)-1H-pyrrol-3-yl]propanal is O=CCCc1cc(-c2ccc(F)cc2)[nH]c1-c1ccc(F)cc1.
What is the InChIKey of 3-[2,5-bis(4-fluorophenyl)-1H-pyrrol-3-yl]propanal?
The InChIKey is ARNFNAMUTPBAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2NO/c20-16-7-3-13(4-8-16)18-12-15(2-1-11-23)19(22-18)14-5-9-17(21)10-6-14/h3-12,22H,1-2H2.
What are the key properties of 3-[2,5-bis(4-fluorophenyl)-1H-pyrrol-3-yl]propanal?
3-[2,5-bis(4-fluorophenyl)-1H-pyrrol-3-yl]propanal has a molecular weight of 311.33 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,5-bis(4-fluorophenyl)-1H-pyrrol-3-yl]propanal is sourced from PubChem (CID 169229930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).