[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(2-chloro-6-fluorophenyl)acetate

C17H17ClFNO3 — CID 4782647

IUPAC[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(2-chloro-6-fluorophenyl)acetate
SMILESCc1cc(C(=O)COC(=O)Cc2c(F)cccc2Cl)c(C)n1C
InChIInChI=1S/C17H17ClFNO3/c1-10-7-12(11(2)20(10)3)16(21)9-23-17(22)8-13-14(18)5-4-6-15(13)19/h4-7H,8-9H2,1-3H3
InChIKeyLVUHOLLYGFIIIA-UHFFFAOYSA-N
MW337.78 g/mol
LogP3.40
Rot. Bonds5

About [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(2-chloro-6-fluorophenyl)acetate

[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(2-chloro-6-fluorophenyl)acetate (PubChem CID 4782647) has the molecular formula C17H17ClFNO3 and a molecular weight of 337.78 g/mol. Its IUPAC name is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(2-chloro-6-fluorophenyl)acetate.

Molecular Properties

Compound Name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(2-chloro-6-fluorophenyl)acetate
PubChem CID4782647
Molecular FormulaC17H17ClFNO3
Molecular Weight337.78 g/mol
Exact Mass337.09
IUPAC Name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(2-chloro-6-fluorophenyl)acetate
SMILESCc1cc(C(=O)COC(=O)Cc2c(F)cccc2Cl)c(C)n1C
InChIInChI=1S/C17H17ClFNO3/c1-10-7-12(11(2)20(10)3)16(21)9-23-17(22)8-13-14(18)5-4-6-15(13)19/h4-7H,8-9H2,1-3H3
InChIKeyLVUHOLLYGFIIIA-UHFFFAOYSA-N
XLogP3.40
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.78
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[1-(4-Fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] cyclopropanecarboxylate
CID 2103651
[2-Oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(4-chlorophenyl)acetate
CID 8934006
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 2482926
[2-(1-Cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2,4-difluorobenzoate
CID 2555172
[2-[2,5-Dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 3996558
[2-[1-[(2-Chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 16272939
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 2546795
[2-Oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(4-bromophenyl)acetate
CID 4783818
[2-Oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-fluorobenzoate
CID 7478278
[2-Oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 16277560
[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 5885717
[1-[1-(4-Chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 16279515

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(2-chloro-6-fluorophenyl)acetate?
The IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(2-chloro-6-fluorophenyl)acetate (CID 4782647) is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(2-chloro-6-fluorophenyl)acetate.
What is the SMILES notation for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(2-chloro-6-fluorophenyl)acetate?
The canonical SMILES for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(2-chloro-6-fluorophenyl)acetate is Cc1cc(C(=O)COC(=O)Cc2c(F)cccc2Cl)c(C)n1C.
What is the InChIKey of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(2-chloro-6-fluorophenyl)acetate?
The InChIKey is LVUHOLLYGFIIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFNO3/c1-10-7-12(11(2)20(10)3)16(21)9-23-17(22)8-13-14(18)5-4-6-15(13)19/h4-7H,8-9H2,1-3H3.
What are the key properties of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(2-chloro-6-fluorophenyl)acetate?
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(2-chloro-6-fluorophenyl)acetate has a molecular weight of 337.78 g/mol, XLogP of 3.40, 5 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] 2-(2-chloro-6-fluorophenyl)acetate is sourced from PubChem (CID 4782647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).