[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-chloro-4,5-difluorobenzoate

C13H8ClF2NO3 — CID 3282695

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-chloro-4,5-difluorobenzoate
SMILESO=C(COC(=O)c1cc(F)c(F)cc1Cl)c1ccc[nH]1
InChIInChI=1S/C13H8ClF2NO3/c14-8-5-10(16)9(15)4-7(8)13(19)20-6-12(18)11-2-1-3-17-11/h1-5,17H,6H2
InChIKeyCKFXQHUZACIXGR-UHFFFAOYSA-N
MW299.66 g/mol
LogP2.99
Rot. Bonds4

About [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-chloro-4,5-difluorobenzoate

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-chloro-4,5-difluorobenzoate (PubChem CID 3282695) has the molecular formula C13H8ClF2NO3 and a molecular weight of 299.66 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-chloro-4,5-difluorobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-chloro-4,5-difluorobenzoate
PubChem CID3282695
Molecular FormulaC13H8ClF2NO3
Molecular Weight299.66 g/mol
Exact Mass299.02
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-chloro-4,5-difluorobenzoate
SMILESO=C(COC(=O)c1cc(F)c(F)cc1Cl)c1ccc[nH]1
InChIInChI=1S/C13H8ClF2NO3/c14-8-5-10(16)9(15)4-7(8)13(19)20-6-12(18)11-2-1-3-17-11/h1-5,17H,6H2
InChIKeyCKFXQHUZACIXGR-UHFFFAOYSA-N
XLogP2.99
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.66
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,4-dichlorobenzoate
CID 7508273
[2-(1H-indol-3-yl)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 2453233
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,4-dihydroxybenzoate
CID 7870759
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-bromo-2-hydroxybenzoate
CID 7365612
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(4-fluorophenyl)methoxy]benzoate
CID 7439931
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-methylbenzoate
CID 3999225
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(2,5-dimethylbenzoyl)benzoate
CID 7444625
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 7809812
[2-(2-carbamoylanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 7809950
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate
CID 7414322
prop-2-ynyl 2-chloro-4,5-difluorobenzoate
CID 86639398
2-(2-chloro-6-fluorophenyl)-1-(1H-pyrrol-2-yl)ethanone
CID 63749070

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-chloro-4,5-difluorobenzoate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-chloro-4,5-difluorobenzoate (CID 3282695) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-chloro-4,5-difluorobenzoate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-chloro-4,5-difluorobenzoate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-chloro-4,5-difluorobenzoate is O=C(COC(=O)c1cc(F)c(F)cc1Cl)c1ccc[nH]1.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-chloro-4,5-difluorobenzoate?
The InChIKey is CKFXQHUZACIXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF2NO3/c14-8-5-10(16)9(15)4-7(8)13(19)20-6-12(18)11-2-1-3-17-11/h1-5,17H,6H2.
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-chloro-4,5-difluorobenzoate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-chloro-4,5-difluorobenzoate has a molecular weight of 299.66 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-chloro-4,5-difluorobenzoate is sourced from PubChem (CID 3282695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).