ethyl 1-(4-bromophenyl)-2-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate

C19H15BrFNO4 — CID 69499266

IUPACethyl 1-(4-bromophenyl)-2-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=O)N(c2ccc(Br)cc2)C1c1cccc(F)c1
InChIInChI=1S/C19H15BrFNO4/c1-2-26-19(25)15-16(11-4-3-5-13(21)10-11)22(18(24)17(15)23)14-8-6-12(20)7-9-14/h3-10,16,23H,2H2,1H3
InChIKeyYVNZCRPHZIGVJQ-UHFFFAOYSA-N
MW420.23 g/mol
LogP4.05
Rot. Bonds4

About ethyl 1-(4-bromophenyl)-2-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate

ethyl 1-(4-bromophenyl)-2-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 69499266) has the molecular formula C19H15BrFNO4 and a molecular weight of 420.23 g/mol. Its IUPAC name is ethyl 1-(4-bromophenyl)-2-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-bromophenyl)-2-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID69499266
Molecular FormulaC19H15BrFNO4
Molecular Weight420.23 g/mol
Exact Mass419.02
IUPAC Nameethyl 1-(4-bromophenyl)-2-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=O)N(c2ccc(Br)cc2)C1c1cccc(F)c1
InChIInChI=1S/C19H15BrFNO4/c1-2-26-19(25)15-16(11-4-3-5-13(21)10-11)22(18(24)17(15)23)14-8-6-12(20)7-9-14/h3-10,16,23H,2H2,1H3
InChIKeyYVNZCRPHZIGVJQ-UHFFFAOYSA-N
XLogP4.05
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.23
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-bromophenyl)-2-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 1-(4-bromophenyl)-2-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate (CID 69499266) is ethyl 1-(4-bromophenyl)-2-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-bromophenyl)-2-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-(4-bromophenyl)-2-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate is CCOC(=O)C1=C(O)C(=O)N(c2ccc(Br)cc2)C1c1cccc(F)c1.
What is the InChIKey of ethyl 1-(4-bromophenyl)-2-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is YVNZCRPHZIGVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrFNO4/c1-2-26-19(25)15-16(11-4-3-5-13(21)10-11)22(18(24)17(15)23)14-8-6-12(20)7-9-14/h3-10,16,23H,2H2,1H3.
What are the key properties of ethyl 1-(4-bromophenyl)-2-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate?
ethyl 1-(4-bromophenyl)-2-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 420.23 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-bromophenyl)-2-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 69499266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).