[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-fluorobenzoate

C16H16FNO3 — CID 7478278

IUPAC[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-fluorobenzoate
SMILESCc1cc(C(=O)COC(=O)c2ccc(F)cc2)c(C)n1C
InChIInChI=1S/C16H16FNO3/c1-10-8-14(11(2)18(10)3)15(19)9-21-16(20)12-4-6-13(17)7-5-12/h4-8H,9H2,1-3H3
InChIKeyPBHYERGXWLENCJ-UHFFFAOYSA-N
MW289.31 g/mol
LogP2.82
Rot. Bonds4

About [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-fluorobenzoate

[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-fluorobenzoate (PubChem CID 7478278) has the molecular formula C16H16FNO3 and a molecular weight of 289.31 g/mol. Its IUPAC name is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-fluorobenzoate
PubChem CID7478278
Molecular FormulaC16H16FNO3
Molecular Weight289.31 g/mol
Exact Mass289.11
IUPAC Name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-fluorobenzoate
SMILESCc1cc(C(=O)COC(=O)c2ccc(F)cc2)c(C)n1C
InChIInChI=1S/C16H16FNO3/c1-10-8-14(11(2)18(10)3)15(19)9-21-16(20)12-4-6-13(17)7-5-12/h4-8H,9H2,1-3H3
InChIKeyPBHYERGXWLENCJ-UHFFFAOYSA-N
XLogP2.82
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,5-Dimethyl-1-(4-ethoxycarbonylphenyl)pyrrole
CID 702059
Ethyl 2,5-dimethyl-1-phenyl-1H-pyrrole-3-carboxylate
CID 2742171
[2-(2,5-Dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2626966
methyl 4-(3-(2-chloroacetyl)-2,5-dimethyl-1H-pyrrol-1-yl)benzoate
CID 727631
[2-[1-(4-Fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] cyclopropanecarboxylate
CID 2103651
dimethyl 1-(4-fluorobenzyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate
CID 3727856
[2-[2,5-Dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(methanesulfonamido)benzoate
CID 4018594
[2-Oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(4-chlorophenyl)acetate
CID 8934006
[2-(1-Ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-nitrobenzoate
CID 9454677
[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 16288911
ethyl 3-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoate
CID 882404
3-(3-Formyl-2,5-dimethyl-1-pyrrolyl)-4-methylbenzoic acid methyl ester
CID 882513

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-fluorobenzoate?
The IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-fluorobenzoate (CID 7478278) is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-fluorobenzoate.
What is the SMILES notation for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-fluorobenzoate?
The canonical SMILES for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-fluorobenzoate is Cc1cc(C(=O)COC(=O)c2ccc(F)cc2)c(C)n1C.
What is the InChIKey of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-fluorobenzoate?
The InChIKey is PBHYERGXWLENCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO3/c1-10-8-14(11(2)18(10)3)15(19)9-21-16(20)12-4-6-13(17)7-5-12/h4-8H,9H2,1-3H3.
What are the key properties of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-fluorobenzoate?
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-fluorobenzoate has a molecular weight of 289.31 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-fluorobenzoate is sourced from PubChem (CID 7478278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).