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

C16H16FNO4 — CID 657789

IUPAC2-O-[(4-fluorophenyl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)OCc2ccc(F)cc2)c1C
InChIInChI=1S/C16H16FNO4/c1-9-13(15(19)21-3)10(2)18-14(9)16(20)22-8-11-4-6-12(17)7-5-11/h4-7,18H,8H2,1-3H3
InChIKeyAKNVDWPMQBNVTK-UHFFFAOYSA-N
MW305.31 g/mol
LogP2.91
Rot. Bonds4

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

2-O-[(4-fluorophenyl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 657789) has the molecular formula C16H16FNO4 and a molecular weight of 305.31 g/mol. Its IUPAC name is 2-O-[(4-fluorophenyl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-[(4-fluorophenyl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID657789
Molecular FormulaC16H16FNO4
Molecular Weight305.31 g/mol
Exact Mass305.11
IUPAC Name2-O-[(4-fluorophenyl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)OCc2ccc(F)cc2)c1C
InChIInChI=1S/C16H16FNO4/c1-9-13(15(19)21-3)10(2)18-14(9)16(20)22-8-11-4-6-12(17)7-5-11/h4-7,18H,8H2,1-3H3
InChIKeyAKNVDWPMQBNVTK-UHFFFAOYSA-N
XLogP2.91
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-O-[(4-fluorophenyl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 2-O-[(4-fluorophenyl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 657789) is 2-O-[(4-fluorophenyl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 2-O-[(4-fluorophenyl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 2-O-[(4-fluorophenyl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is COC(=O)c1c(C)[nH]c(C(=O)OCc2ccc(F)cc2)c1C.
What is the InChIKey of 2-O-[(4-fluorophenyl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is AKNVDWPMQBNVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO4/c1-9-13(15(19)21-3)10(2)18-14(9)16(20)22-8-11-4-6-12(17)7-5-11/h4-7,18H,8H2,1-3H3.
What are the key properties of 2-O-[(4-fluorophenyl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
2-O-[(4-fluorophenyl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 305.31 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[(4-fluorophenyl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 657789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).