[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,4-dichlorobenzoate

C13H9Cl2NO3 — CID 7508273

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,4-dichlorobenzoate
SMILESO=C(COC(=O)c1ccc(Cl)cc1Cl)c1ccc[nH]1
InChIInChI=1S/C13H9Cl2NO3/c14-8-3-4-9(10(15)6-8)13(18)19-7-12(17)11-2-1-5-16-11/h1-6,16H,7H2
InChIKeyGDDALIBSHARGKM-UHFFFAOYSA-N
MW298.12 g/mol
LogP3.36
Rot. Bonds4

About [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,4-dichlorobenzoate

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,4-dichlorobenzoate (PubChem CID 7508273) has the molecular formula C13H9Cl2NO3 and a molecular weight of 298.12 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,4-dichlorobenzoate
PubChem CID7508273
Molecular FormulaC13H9Cl2NO3
Molecular Weight298.12 g/mol
Exact Mass297.00
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,4-dichlorobenzoate
SMILESO=C(COC(=O)c1ccc(Cl)cc1Cl)c1ccc[nH]1
InChIInChI=1S/C13H9Cl2NO3/c14-8-3-4-9(10(15)6-8)13(18)19-7-12(17)11-2-1-5-16-11/h1-6,16H,7H2
InChIKeyGDDALIBSHARGKM-UHFFFAOYSA-N
XLogP3.36
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.12
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-chloro-4,5-difluorobenzoate
CID 3282695
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,4-dihydroxybenzoate
CID 7870759
[2-(2,4-dichlorophenyl)-2-oxoethyl] 2-iodobenzoate
CID 1337088
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-bromo-2-hydroxybenzoate
CID 7365612
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2,4-dichlorobenzoate
CID 7862850
[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-(2,5-dimethoxyphenyl)-2-oxoethyl] 2,4-dichlorobenzoate
CID 7887065
[2-(2,4-dichlorophenyl)-2-oxoethyl] acetate
CID 59753951
(4-chlorophenyl)methyl 2,4-dichlorobenzoate
CID 962047
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-formylbenzoate
CID 4674121
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(4-hydroxyphenyl)benzoate
CID 7283950

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,4-dichlorobenzoate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,4-dichlorobenzoate (CID 7508273) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,4-dichlorobenzoate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,4-dichlorobenzoate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,4-dichlorobenzoate is O=C(COC(=O)c1ccc(Cl)cc1Cl)c1ccc[nH]1.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,4-dichlorobenzoate?
The InChIKey is GDDALIBSHARGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2NO3/c14-8-3-4-9(10(15)6-8)13(18)19-7-12(17)11-2-1-5-16-11/h1-6,16H,7H2.
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,4-dichlorobenzoate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,4-dichlorobenzoate has a molecular weight of 298.12 g/mol, XLogP of 3.36, 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] 2,4-dichlorobenzoate is sourced from PubChem (CID 7508273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).