3-[1-(3-bromophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoate

C19H14BrFNO2- — CID 6980216

IUPAC3-[1-(3-bromophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoate
SMILESO=C([O-])CCc1ccc(-c2ccc(F)cc2)n1-c1cccc(Br)c1
InChIInChI=1S/C19H15BrFNO2/c20-14-2-1-3-17(12-14)22-16(9-11-19(23)24)8-10-18(22)13-4-6-15(21)7-5-13/h1-8,10,12H,9,11H2,(H,23,24)/p-1
InChIKeyBZIYMRZMIRQVMD-UHFFFAOYSA-M
MW387.23 g/mol
LogP3.73
Rot. Bonds5

About 3-[1-(3-bromophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoate

3-[1-(3-bromophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoate (PubChem CID 6980216) has the molecular formula C19H14BrFNO2- and a molecular weight of 387.23 g/mol. Its IUPAC name is 3-[1-(3-bromophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoate.

Molecular Properties

Compound Name3-[1-(3-bromophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoate
PubChem CID6980216
Molecular FormulaC19H14BrFNO2-
Molecular Weight387.23 g/mol
Exact Mass386.02
IUPAC Name3-[1-(3-bromophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoate
SMILESO=C([O-])CCc1ccc(-c2ccc(F)cc2)n1-c1cccc(Br)c1
InChIInChI=1S/C19H15BrFNO2/c20-14-2-1-3-17(12-14)22-16(9-11-19(23)24)8-10-18(22)13-4-6-15(21)7-5-13/h1-8,10,12H,9,11H2,(H,23,24)/p-1
InChIKeyBZIYMRZMIRQVMD-UHFFFAOYSA-M
XLogP3.73
TPSA45.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.23
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Related Compounds

3-[5-(4-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]propanoate
CID 7278885
3-[1-(4-carbamoylphenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoate
CID 2236830
3-[5-(4-fluorophenyl)-1-(2-methylphenyl)pyrrol-2-yl]propanoate
CID 3638718
3-[1-(4-ethoxycarbonyl-3-hydroxyphenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoate
CID 4624927
3-[5-(4-bromophenyl)-1-(2-methoxyphenyl)pyrrol-2-yl]propanoate
CID 6977888
3-[1-(3-acetylphenyl)-5-(4-bromophenyl)pyrrol-2-yl]propanoic acid
CID 1316795
4-[2-(2-carboxylatoethyl)-5-(4-methylphenyl)pyrrol-1-yl]benzoate
CID 4642881
3-[1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrrol-2-yl]propanoic acid
CID 10524261
3-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 1166306
3-[1-(4-bromophenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic acid
CID 1320266
3-[5-phenyl-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]propanoate
CID 6974962
3-[5-(4-fluorophenyl)-1-(2-methyl-1,3-benzothiazol-6-yl)pyrrol-2-yl]propanoic acid
CID 18891642

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-bromophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoate?
The IUPAC name of 3-[1-(3-bromophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoate (CID 6980216) is 3-[1-(3-bromophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoate.
What is the SMILES notation for 3-[1-(3-bromophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoate?
The canonical SMILES for 3-[1-(3-bromophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoate is O=C([O-])CCc1ccc(-c2ccc(F)cc2)n1-c1cccc(Br)c1.
What is the InChIKey of 3-[1-(3-bromophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoate?
The InChIKey is BZIYMRZMIRQVMD-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H15BrFNO2/c20-14-2-1-3-17(12-14)22-16(9-11-19(23)24)8-10-18(22)13-4-6-15(21)7-5-13/h1-8,10,12H,9,11H2,(H,23,24)/p-1.
What are the key properties of 3-[1-(3-bromophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoate?
3-[1-(3-bromophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoate has a molecular weight of 387.23 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-bromophenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoate is sourced from PubChem (CID 6980216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).