ethyl 4-[2-(4-fluorophenyl)acetyl]-5-methyl-1H-pyrrole-2-carboxylate

C16H16FNO3 — CID 57435123

IUPACethyl 4-[2-(4-fluorophenyl)acetyl]-5-methyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(C(=O)Cc2ccc(F)cc2)c(C)[nH]1
InChIInChI=1S/C16H16FNO3/c1-3-21-16(20)14-9-13(10(2)18-14)15(19)8-11-4-6-12(17)7-5-11/h4-7,9,18H,3,8H2,1-2H3
InChIKeyZMFOIDXGYNIUED-UHFFFAOYSA-N
MW289.31 g/mol
LogP3.06
Rot. Bonds5

About ethyl 4-[2-(4-fluorophenyl)acetyl]-5-methyl-1H-pyrrole-2-carboxylate

ethyl 4-[2-(4-fluorophenyl)acetyl]-5-methyl-1H-pyrrole-2-carboxylate (PubChem CID 57435123) has the molecular formula C16H16FNO3 and a molecular weight of 289.31 g/mol. Its IUPAC name is ethyl 4-[2-(4-fluorophenyl)acetyl]-5-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(4-fluorophenyl)acetyl]-5-methyl-1H-pyrrole-2-carboxylate
PubChem CID57435123
Molecular FormulaC16H16FNO3
Molecular Weight289.31 g/mol
Exact Mass289.11
IUPAC Nameethyl 4-[2-(4-fluorophenyl)acetyl]-5-methyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(C(=O)Cc2ccc(F)cc2)c(C)[nH]1
InChIInChI=1S/C16H16FNO3/c1-3-21-16(20)14-9-13(10(2)18-14)15(19)8-11-4-6-12(17)7-5-11/h4-7,9,18H,3,8H2,1-2H3
InChIKeyZMFOIDXGYNIUED-UHFFFAOYSA-N
XLogP3.06
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4-fluorophenyl)acetyl]-5-methyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[2-(4-fluorophenyl)acetyl]-5-methyl-1H-pyrrole-2-carboxylate (CID 57435123) is ethyl 4-[2-(4-fluorophenyl)acetyl]-5-methyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[2-(4-fluorophenyl)acetyl]-5-methyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[2-(4-fluorophenyl)acetyl]-5-methyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1cc(C(=O)Cc2ccc(F)cc2)c(C)[nH]1.
What is the InChIKey of ethyl 4-[2-(4-fluorophenyl)acetyl]-5-methyl-1H-pyrrole-2-carboxylate?
The InChIKey is ZMFOIDXGYNIUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO3/c1-3-21-16(20)14-9-13(10(2)18-14)15(19)8-11-4-6-12(17)7-5-11/h4-7,9,18H,3,8H2,1-2H3.
What are the key properties of ethyl 4-[2-(4-fluorophenyl)acetyl]-5-methyl-1H-pyrrole-2-carboxylate?
ethyl 4-[2-(4-fluorophenyl)acetyl]-5-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 289.31 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4-fluorophenyl)acetyl]-5-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 57435123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).