[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

C18H18FNO5 — CID 17468448

IUPAC[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCOc1ccc(F)cc1C(=O)COC(=O)c1[nH]c(C)c(C(C)=O)c1C
InChIInChI=1S/C18H18FNO5/c1-9-16(11(3)21)10(2)20-17(9)18(23)25-8-14(22)13-7-12(19)5-6-15(13)24-4/h5-7,20H,8H2,1-4H3
InChIKeyDYBUGAHSBLAUPY-UHFFFAOYSA-N
MW347.34 g/mol
LogP3.02
Rot. Bonds6

About [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 17468448) has the molecular formula C18H18FNO5 and a molecular weight of 347.34 g/mol. Its IUPAC name is [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID17468448
Molecular FormulaC18H18FNO5
Molecular Weight347.34 g/mol
Exact Mass347.12
IUPAC Name[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCOc1ccc(F)cc1C(=O)COC(=O)c1[nH]c(C)c(C(C)=O)c1C
InChIInChI=1S/C18H18FNO5/c1-9-16(11(3)21)10(2)20-17(9)18(23)25-8-14(22)13-7-12(19)5-6-15(13)24-4/h5-7,20H,8H2,1-4H3
InChIKeyDYBUGAHSBLAUPY-UHFFFAOYSA-N
XLogP3.02
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-O-ethyl 4-O-[2-(2-methoxyphenyl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16501844
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 2-methoxybenzoate
CID 40565888
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 5-acetylthiophene-2-carboxylate
CID 18145228
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 18193527
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 2,4-dimethylbenzoate
CID 8646530
4-O-[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2638962
[2-(3-fluoroanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2597455
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7488836
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2630035
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 7840385
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2597459
[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 8579412

Frequently Asked Questions

What is the IUPAC name of [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 17468448) is [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is COc1ccc(F)cc1C(=O)COC(=O)c1[nH]c(C)c(C(C)=O)c1C.
What is the InChIKey of [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is DYBUGAHSBLAUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO5/c1-9-16(11(3)21)10(2)20-17(9)18(23)25-8-14(22)13-7-12(19)5-6-15(13)24-4/h5-7,20H,8H2,1-4H3.
What are the key properties of [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 347.34 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 17468448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).