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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Diethyl 5-formyl-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 223280
Ethyl-4-acetyl-3,5-dimethylpyrrole-2-carboxylate
CID 16947
Diethyl 2,4-dimethylpyrrole-3,5-dicarboxylate
CID 75526
5-(ethoxycarbonyl)-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
CID 223279
Benzyl 3,5-dimethyl-4-ethyl-2-pyrrolecarboxylate
CID 563688
Benzyl 4-acetyl-3,5-dimethyl-2-pyrrolecarboxylate
CID 563780
1H-Pyrrole-2,4-dicarboxylic acid, 3,5-dimethyl-, 2-ethyl 4-methyl ester
CID 740841
5-ethyl-4-(methoxycarbonyl)-3-methyl-1H-pyrrole-2-carboxylic acid
CID 2446824
2-Benzyl 4-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 4604107
Methyl 5-(benzyloxycarbonyl)-2,4-dimethyl-3-pyrrolepropionate
CID 657433
2-tert-butyl 4-ethyl 3-ethyl-5-formyl-1H-pyrrole-2,4-dicarboxylate
CID 9965947
ethyl 4-({[4-(ethoxycarbonyl)phenyl]amino}methyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 706690

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).