[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3,4-dimethoxybenzoate

C15H15NO5 — CID 3959315

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)c2ccc[nH]2)cc1OC
InChIInChI=1S/C15H15NO5/c1-19-13-6-5-10(8-14(13)20-2)15(18)21-9-12(17)11-4-3-7-16-11/h3-8,16H,9H2,1-2H3
InChIKeyCSNDIDQTFAKMCC-UHFFFAOYSA-N
MW289.29 g/mol
LogP2.07
Rot. Bonds6

About [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3,4-dimethoxybenzoate

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3,4-dimethoxybenzoate (PubChem CID 3959315) has the molecular formula C15H15NO5 and a molecular weight of 289.29 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3,4-dimethoxybenzoate
PubChem CID3959315
Molecular FormulaC15H15NO5
Molecular Weight289.29 g/mol
Exact Mass289.10
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)c2ccc[nH]2)cc1OC
InChIInChI=1S/C15H15NO5/c1-19-13-6-5-10(8-14(13)20-2)15(18)21-9-12(17)11-4-3-7-16-11/h3-8,16H,9H2,1-2H3
InChIKeyCSNDIDQTFAKMCC-UHFFFAOYSA-N
XLogP2.07
TPSA77.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-ethoxy-4-methoxybenzoate
CID 7558612
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-methylbenzoate
CID 3999225
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(3,4-dimethoxyphenyl)propanoate
CID 4791084
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 7811094
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(4-hydroxyphenyl)benzoate
CID 7283950
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-formylbenzoate
CID 4674121
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-methoxybenzoate
CID 2510229
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate
CID 2998346
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-methoxy-4-prop-2-enoxybenzoate
CID 18123440
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2537878
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-fluorobenzoate
CID 2511319
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678570

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3,4-dimethoxybenzoate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3,4-dimethoxybenzoate (CID 3959315) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3,4-dimethoxybenzoate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3,4-dimethoxybenzoate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3,4-dimethoxybenzoate is COc1ccc(C(=O)OCC(=O)c2ccc[nH]2)cc1OC.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3,4-dimethoxybenzoate?
The InChIKey is CSNDIDQTFAKMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO5/c1-19-13-6-5-10(8-14(13)20-2)15(18)21-9-12(17)11-4-3-7-16-11/h3-8,16H,9H2,1-2H3.
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3,4-dimethoxybenzoate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3,4-dimethoxybenzoate has a molecular weight of 289.29 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 3959315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).