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

C17H18ClNO3 — CID 8934006

IUPAC[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(4-chlorophenyl)acetate
SMILESCc1cc(C(=O)COC(=O)Cc2ccc(Cl)cc2)c(C)n1C
InChIInChI=1S/C17H18ClNO3/c1-11-8-15(12(2)19(11)3)16(20)10-22-17(21)9-13-4-6-14(18)7-5-13/h4-8H,9-10H2,1-3H3
InChIKeyZDVZAANHUOTLTD-UHFFFAOYSA-N
MW319.79 g/mol
LogP3.26
Rot. Bonds5

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

[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(4-chlorophenyl)acetate (PubChem CID 8934006) has the molecular formula C17H18ClNO3 and a molecular weight of 319.79 g/mol. Its IUPAC name is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(4-chlorophenyl)acetate.

Molecular Properties

Compound Name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(4-chlorophenyl)acetate
PubChem CID8934006
Molecular FormulaC17H18ClNO3
Molecular Weight319.79 g/mol
Exact Mass319.10
IUPAC Name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(4-chlorophenyl)acetate
SMILESCc1cc(C(=O)COC(=O)Cc2ccc(Cl)cc2)c(C)n1C
InChIInChI=1S/C17H18ClNO3/c1-11-8-15(12(2)19(11)3)16(20)10-22-17(21)9-13-4-6-14(18)7-5-13/h4-8H,9-10H2,1-3H3
InChIKeyZDVZAANHUOTLTD-UHFFFAOYSA-N
XLogP3.26
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Sodium 5-(4-chlorobenzoyl)-1,4-dimethyl-1H-pyrrole-2-acetate
CID 16220118
Zomepirac Sodium
CID 23663418
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 2482926
[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
Mcn 2891
CID 198126
[2-Oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(2-chloro-6-fluorophenyl)acetate
CID 4782647
[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-(4-chlorophenyl)acetate?
The IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(4-chlorophenyl)acetate (CID 8934006) is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(4-chlorophenyl)acetate.
What is the SMILES notation for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(4-chlorophenyl)acetate?
The canonical SMILES for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(4-chlorophenyl)acetate is Cc1cc(C(=O)COC(=O)Cc2ccc(Cl)cc2)c(C)n1C.
What is the InChIKey of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(4-chlorophenyl)acetate?
The InChIKey is ZDVZAANHUOTLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO3/c1-11-8-15(12(2)19(11)3)16(20)10-22-17(21)9-13-4-6-14(18)7-5-13/h4-8H,9-10H2,1-3H3.
What are the key properties of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(4-chlorophenyl)acetate?
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(4-chlorophenyl)acetate has a molecular weight of 319.79 g/mol, XLogP of 3.26, 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-(4-chlorophenyl)acetate is sourced from PubChem (CID 8934006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).