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

C20H23FN2O5 — CID 7634489

IUPAC4-O-ethyl 2-O-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N(C)Cc2ccc(F)cc2)c1C
InChIInChI=1S/C20H23FN2O5/c1-5-27-19(25)17-12(2)18(22-13(17)3)20(26)28-11-16(24)23(4)10-14-6-8-15(21)9-7-14/h6-9,22H,5,10-11H2,1-4H3
InChIKeyLIUDJLVYXVLEND-UHFFFAOYSA-N
MW390.41 g/mol
LogP2.76
Rot. Bonds7

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

4-O-ethyl 2-O-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 7634489) has the molecular formula C20H23FN2O5 and a molecular weight of 390.41 g/mol. Its IUPAC name is 4-O-ethyl 2-O-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-ethyl 2-O-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID7634489
Molecular FormulaC20H23FN2O5
Molecular Weight390.41 g/mol
Exact Mass390.16
IUPAC Name4-O-ethyl 2-O-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N(C)Cc2ccc(F)cc2)c1C
InChIInChI=1S/C20H23FN2O5/c1-5-27-19(25)17-12(2)18(22-13(17)3)20(26)28-11-16(24)23(4)10-14-6-8-15(21)9-7-14/h6-9,22H,5,10-11H2,1-4H3
InChIKeyLIUDJLVYXVLEND-UHFFFAOYSA-N
XLogP2.76
TPSA88.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-O-ethyl 4-O-[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 8576090
4-O-ethyl 2-O-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 8572668
2-O-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16508594
2-O-ethyl 4-O-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278599
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 18193527
ethyl 5-[(4-chlorophenyl)methyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 27773847
4-O-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 17395057
2-O-[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7557811
4-O-[2-(diethylamino)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2601203
ethyl 5-[[4-(difluoromethoxy)phenyl]methyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 34978616
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2,4-dimethylquinoline-3-carboxylate
CID 18203251
ethyl 4-[2-[(4-fluorobenzoyl)-[(4-fluorophenyl)methyl]amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674426

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 2-O-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 4-O-ethyl 2-O-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 7634489) is 4-O-ethyl 2-O-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 4-O-ethyl 2-O-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 4-O-ethyl 2-O-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N(C)Cc2ccc(F)cc2)c1C.
What is the InChIKey of 4-O-ethyl 2-O-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is LIUDJLVYXVLEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O5/c1-5-27-19(25)17-12(2)18(22-13(17)3)20(26)28-11-16(24)23(4)10-14-6-8-15(21)9-7-14/h6-9,22H,5,10-11H2,1-4H3.
What are the key properties of 4-O-ethyl 2-O-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
4-O-ethyl 2-O-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 390.41 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 2-O-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 7634489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).