1-benzyl-4-(4-chloro-3-fluorophenyl)-2,5-dihydropyrrole-3-carboxylic acid

C18H15ClFNO2 — CID 58312621

IUPAC1-benzyl-4-(4-chloro-3-fluorophenyl)-2,5-dihydropyrrole-3-carboxylic acid
SMILESO=C(O)C1=C(c2ccc(Cl)c(F)c2)CN(Cc2ccccc2)C1
InChIInChI=1S/C18H15ClFNO2/c19-16-7-6-13(8-17(16)20)14-10-21(11-15(14)18(22)23)9-12-4-2-1-3-5-12/h1-8H,9-11H2,(H,22,23)
InChIKeyXPPVGDGYQCLUKX-UHFFFAOYSA-N
MW331.77 g/mol
LogP3.83
Rot. Bonds4

About 1-benzyl-4-(4-chloro-3-fluorophenyl)-2,5-dihydropyrrole-3-carboxylic acid

1-benzyl-4-(4-chloro-3-fluorophenyl)-2,5-dihydropyrrole-3-carboxylic acid (PubChem CID 58312621) has the molecular formula C18H15ClFNO2 and a molecular weight of 331.77 g/mol. Its IUPAC name is 1-benzyl-4-(4-chloro-3-fluorophenyl)-2,5-dihydropyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-4-(4-chloro-3-fluorophenyl)-2,5-dihydropyrrole-3-carboxylic acid
PubChem CID58312621
Molecular FormulaC18H15ClFNO2
Molecular Weight331.77 g/mol
Exact Mass331.08
IUPAC Name1-benzyl-4-(4-chloro-3-fluorophenyl)-2,5-dihydropyrrole-3-carboxylic acid
SMILESO=C(O)C1=C(c2ccc(Cl)c(F)c2)CN(Cc2ccccc2)C1
InChIInChI=1S/C18H15ClFNO2/c19-16-7-6-13(8-17(16)20)14-10-21(11-15(14)18(22)23)9-12-4-2-1-3-5-12/h1-8H,9-11H2,(H,22,23)
InChIKeyXPPVGDGYQCLUKX-UHFFFAOYSA-N
XLogP3.83
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.77
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(4-chloro-3-fluorophenyl)-2,5-dihydropyrrole-3-carboxylic acid?
The IUPAC name of 1-benzyl-4-(4-chloro-3-fluorophenyl)-2,5-dihydropyrrole-3-carboxylic acid (CID 58312621) is 1-benzyl-4-(4-chloro-3-fluorophenyl)-2,5-dihydropyrrole-3-carboxylic acid.
What is the SMILES notation for 1-benzyl-4-(4-chloro-3-fluorophenyl)-2,5-dihydropyrrole-3-carboxylic acid?
The canonical SMILES for 1-benzyl-4-(4-chloro-3-fluorophenyl)-2,5-dihydropyrrole-3-carboxylic acid is O=C(O)C1=C(c2ccc(Cl)c(F)c2)CN(Cc2ccccc2)C1.
What is the InChIKey of 1-benzyl-4-(4-chloro-3-fluorophenyl)-2,5-dihydropyrrole-3-carboxylic acid?
The InChIKey is XPPVGDGYQCLUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFNO2/c19-16-7-6-13(8-17(16)20)14-10-21(11-15(14)18(22)23)9-12-4-2-1-3-5-12/h1-8H,9-11H2,(H,22,23).
What are the key properties of 1-benzyl-4-(4-chloro-3-fluorophenyl)-2,5-dihydropyrrole-3-carboxylic acid?
1-benzyl-4-(4-chloro-3-fluorophenyl)-2,5-dihydropyrrole-3-carboxylic acid has a molecular weight of 331.77 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(4-chloro-3-fluorophenyl)-2,5-dihydropyrrole-3-carboxylic acid is sourced from PubChem (CID 58312621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).