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

C15H14FNO4 — CID 162404101

IUPAC4-O-ethyl 2-O-methyl 5-(3-fluorophenyl)-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1cc(C(=O)OC)[nH]c1-c1cccc(F)c1
InChIInChI=1S/C15H14FNO4/c1-3-21-14(18)11-8-12(15(19)20-2)17-13(11)9-5-4-6-10(16)7-9/h4-8,17H,3H2,1-2H3
InChIKeyWSGUNWXDHYYXSV-UHFFFAOYSA-N
MW291.28 g/mol
LogP2.78
Rot. Bonds4

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

4-O-ethyl 2-O-methyl 5-(3-fluorophenyl)-1H-pyrrole-2,4-dicarboxylate (PubChem CID 162404101) has the molecular formula C15H14FNO4 and a molecular weight of 291.28 g/mol. Its IUPAC name is 4-O-ethyl 2-O-methyl 5-(3-fluorophenyl)-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-ethyl 2-O-methyl 5-(3-fluorophenyl)-1H-pyrrole-2,4-dicarboxylate
PubChem CID162404101
Molecular FormulaC15H14FNO4
Molecular Weight291.28 g/mol
Exact Mass291.09
IUPAC Name4-O-ethyl 2-O-methyl 5-(3-fluorophenyl)-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1cc(C(=O)OC)[nH]c1-c1cccc(F)c1
InChIInChI=1S/C15H14FNO4/c1-3-21-14(18)11-8-12(15(19)20-2)17-13(11)9-5-4-6-10(16)7-9/h4-8,17H,3H2,1-2H3
InChIKeyWSGUNWXDHYYXSV-UHFFFAOYSA-N
XLogP2.78
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 2-O-methyl 5-(3-fluorophenyl)-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 4-O-ethyl 2-O-methyl 5-(3-fluorophenyl)-1H-pyrrole-2,4-dicarboxylate (CID 162404101) is 4-O-ethyl 2-O-methyl 5-(3-fluorophenyl)-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 4-O-ethyl 2-O-methyl 5-(3-fluorophenyl)-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 4-O-ethyl 2-O-methyl 5-(3-fluorophenyl)-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1cc(C(=O)OC)[nH]c1-c1cccc(F)c1.
What is the InChIKey of 4-O-ethyl 2-O-methyl 5-(3-fluorophenyl)-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is WSGUNWXDHYYXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO4/c1-3-21-14(18)11-8-12(15(19)20-2)17-13(11)9-5-4-6-10(16)7-9/h4-8,17H,3H2,1-2H3.
What are the key properties of 4-O-ethyl 2-O-methyl 5-(3-fluorophenyl)-1H-pyrrole-2,4-dicarboxylate?
4-O-ethyl 2-O-methyl 5-(3-fluorophenyl)-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 291.28 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 2-O-methyl 5-(3-fluorophenyl)-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 162404101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).