2-O-[(4-bromo-2-fluorophenyl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

C17H17BrFNO4 — CID 7278355

IUPAC2-O-[(4-bromo-2-fluorophenyl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)OCc2ccc(Br)cc2F)c1C
InChIInChI=1S/C17H17BrFNO4/c1-4-23-16(21)14-9(2)15(20-10(14)3)17(22)24-8-11-5-6-12(18)7-13(11)19/h5-7,20H,4,8H2,1-3H3
InChIKeyWYITXEBEZVQPFR-UHFFFAOYSA-N
MW398.23 g/mol
LogP4.07
Rot. Bonds5

About 2-O-[(4-bromo-2-fluorophenyl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

2-O-[(4-bromo-2-fluorophenyl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 7278355) has the molecular formula C17H17BrFNO4 and a molecular weight of 398.23 g/mol. Its IUPAC name is 2-O-[(4-bromo-2-fluorophenyl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-[(4-bromo-2-fluorophenyl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID7278355
Molecular FormulaC17H17BrFNO4
Molecular Weight398.23 g/mol
Exact Mass397.03
IUPAC Name2-O-[(4-bromo-2-fluorophenyl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)OCc2ccc(Br)cc2F)c1C
InChIInChI=1S/C17H17BrFNO4/c1-4-23-16(21)14-9(2)15(20-10(14)3)17(22)24-8-11-5-6-12(18)7-13(11)19/h5-7,20H,4,8H2,1-3H3
InChIKeyWYITXEBEZVQPFR-UHFFFAOYSA-N
XLogP4.07
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.23
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-O-[(4-bromo-2-fluorophenyl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate with MolForge

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Related Compounds

2-O-ethyl 4-O-[(2-fluorophenyl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2601268
2-O-[(2-chlorophenyl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2483201
2-O-[(2,5-dimethoxyphenyl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 8572870
4-O-[(4-chlorophenyl)methyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198663
4-O-ethyl 2-O-(naphthalen-1-ylmethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278365
2-O-[(5-acetyl-2-ethoxyphenyl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2633470
2-O-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16508525
2-O-[(4-bromophenyl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2660217
4-O-[2-(3-bromoanilino)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16501900
2-O-ethyl 4-O-[(4-methoxyphenyl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16577366
2-O-[(3-bromophenyl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7557828
ethyl 5-[2-(5-bromo-2-chlorobenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16524579

Frequently Asked Questions

What is the IUPAC name of 2-O-[(4-bromo-2-fluorophenyl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 2-O-[(4-bromo-2-fluorophenyl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 7278355) is 2-O-[(4-bromo-2-fluorophenyl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 2-O-[(4-bromo-2-fluorophenyl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 2-O-[(4-bromo-2-fluorophenyl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)OCc2ccc(Br)cc2F)c1C.
What is the InChIKey of 2-O-[(4-bromo-2-fluorophenyl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is WYITXEBEZVQPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrFNO4/c1-4-23-16(21)14-9(2)15(20-10(14)3)17(22)24-8-11-5-6-12(18)7-13(11)19/h5-7,20H,4,8H2,1-3H3.
What are the key properties of 2-O-[(4-bromo-2-fluorophenyl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
2-O-[(4-bromo-2-fluorophenyl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 398.23 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[(4-bromo-2-fluorophenyl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 7278355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).