methyl 4-[2-(3-bromo-4-fluorophenyl)-2-oxoacetyl]-1-(2-fluoroethyl)pyrrole-2-carboxylate

C16H12BrF2NO4 — CID 59772681

IUPACmethyl 4-[2-(3-bromo-4-fluorophenyl)-2-oxoacetyl]-1-(2-fluoroethyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(C(=O)C(=O)c2ccc(F)c(Br)c2)cn1CCF
InChIInChI=1S/C16H12BrF2NO4/c1-24-16(23)13-7-10(8-20(13)5-4-18)15(22)14(21)9-2-3-12(19)11(17)6-9/h2-3,6-8H,4-5H2,1H3
InChIKeyWNUCLCRFMXSODZ-UHFFFAOYSA-N
MW400.18 g/mol
LogP3.21
Rot. Bonds6

About methyl 4-[2-(3-bromo-4-fluorophenyl)-2-oxoacetyl]-1-(2-fluoroethyl)pyrrole-2-carboxylate

methyl 4-[2-(3-bromo-4-fluorophenyl)-2-oxoacetyl]-1-(2-fluoroethyl)pyrrole-2-carboxylate (PubChem CID 59772681) has the molecular formula C16H12BrF2NO4 and a molecular weight of 400.18 g/mol. Its IUPAC name is methyl 4-[2-(3-bromo-4-fluorophenyl)-2-oxoacetyl]-1-(2-fluoroethyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(3-bromo-4-fluorophenyl)-2-oxoacetyl]-1-(2-fluoroethyl)pyrrole-2-carboxylate
PubChem CID59772681
Molecular FormulaC16H12BrF2NO4
Molecular Weight400.18 g/mol
Exact Mass398.99
IUPAC Namemethyl 4-[2-(3-bromo-4-fluorophenyl)-2-oxoacetyl]-1-(2-fluoroethyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(C(=O)C(=O)c2ccc(F)c(Br)c2)cn1CCF
InChIInChI=1S/C16H12BrF2NO4/c1-24-16(23)13-7-10(8-20(13)5-4-18)15(22)14(21)9-2-3-12(19)11(17)6-9/h2-3,6-8H,4-5H2,1H3
InChIKeyWNUCLCRFMXSODZ-UHFFFAOYSA-N
XLogP3.21
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.18
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(3-bromo-4-fluorophenyl)-2-oxoacetyl]-1-(2-fluoroethyl)pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[2-(3-bromo-4-fluorophenyl)-2-oxoacetyl]-1-(2-fluoroethyl)pyrrole-2-carboxylate (CID 59772681) is methyl 4-[2-(3-bromo-4-fluorophenyl)-2-oxoacetyl]-1-(2-fluoroethyl)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[2-(3-bromo-4-fluorophenyl)-2-oxoacetyl]-1-(2-fluoroethyl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[2-(3-bromo-4-fluorophenyl)-2-oxoacetyl]-1-(2-fluoroethyl)pyrrole-2-carboxylate is COC(=O)c1cc(C(=O)C(=O)c2ccc(F)c(Br)c2)cn1CCF.
What is the InChIKey of methyl 4-[2-(3-bromo-4-fluorophenyl)-2-oxoacetyl]-1-(2-fluoroethyl)pyrrole-2-carboxylate?
The InChIKey is WNUCLCRFMXSODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrF2NO4/c1-24-16(23)13-7-10(8-20(13)5-4-18)15(22)14(21)9-2-3-12(19)11(17)6-9/h2-3,6-8H,4-5H2,1H3.
What are the key properties of methyl 4-[2-(3-bromo-4-fluorophenyl)-2-oxoacetyl]-1-(2-fluoroethyl)pyrrole-2-carboxylate?
methyl 4-[2-(3-bromo-4-fluorophenyl)-2-oxoacetyl]-1-(2-fluoroethyl)pyrrole-2-carboxylate has a molecular weight of 400.18 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(3-bromo-4-fluorophenyl)-2-oxoacetyl]-1-(2-fluoroethyl)pyrrole-2-carboxylate is sourced from PubChem (CID 59772681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).