[2-(2-methoxyphenyl)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate

C16H15NO5 — CID 9385606

IUPAC[2-(2-methoxyphenyl)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCOc1ccccc1C(=O)COC(=O)c1cc(C(C)=O)c[nH]1
InChIInChI=1S/C16H15NO5/c1-10(18)11-7-13(17-8-11)16(20)22-9-14(19)12-5-3-4-6-15(12)21-2/h3-8,17H,9H2,1-2H3
InChIKeyLBQUTRCPOGCGJV-UHFFFAOYSA-N
MW301.30 g/mol
LogP2.27
Rot. Bonds6

About [2-(2-methoxyphenyl)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate

[2-(2-methoxyphenyl)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate (PubChem CID 9385606) has the molecular formula C16H15NO5 and a molecular weight of 301.30 g/mol. Its IUPAC name is [2-(2-methoxyphenyl)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-(2-methoxyphenyl)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
PubChem CID9385606
Molecular FormulaC16H15NO5
Molecular Weight301.30 g/mol
Exact Mass301.10
IUPAC Name[2-(2-methoxyphenyl)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCOc1ccccc1C(=O)COC(=O)c1cc(C(C)=O)c[nH]1
InChIInChI=1S/C16H15NO5/c1-10(18)11-7-13(17-8-11)16(20)22-9-14(19)12-5-3-4-6-15(12)21-2/h3-8,17H,9H2,1-2H3
InChIKeyLBQUTRCPOGCGJV-UHFFFAOYSA-N
XLogP2.27
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-fluorophenyl)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385544
[2-(2-methoxyphenyl)-2-oxoethyl] 2-methoxybenzoate
CID 7811189
[2-(4-methoxyphenyl)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385740
[2-oxo-2-(4-phenylphenyl)ethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385525
[2-(4-tert-butylphenyl)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385627
[2-[2-(2-bromobenzoyl)hydrazinyl]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385643
[2-(N-methylanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385406
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385448
[2-(2-methoxyphenyl)-2-oxoethyl] 4-methoxynaphthalene-1-carboxylate
CID 8596344
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 2-methoxybenzoate
CID 40565888
[2-(2-methoxyphenyl)-2-oxoethyl] 4-bromobenzoate
CID 2357062
[2-(2-methoxyphenyl)-2-oxoethyl] 2-hydroxy-5-methoxybenzoate
CID 18155883

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyphenyl)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-(2-methoxyphenyl)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate (CID 9385606) is [2-(2-methoxyphenyl)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-(2-methoxyphenyl)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-(2-methoxyphenyl)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate is COc1ccccc1C(=O)COC(=O)c1cc(C(C)=O)c[nH]1.
What is the InChIKey of [2-(2-methoxyphenyl)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
The InChIKey is LBQUTRCPOGCGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO5/c1-10(18)11-7-13(17-8-11)16(20)22-9-14(19)12-5-3-4-6-15(12)21-2/h3-8,17H,9H2,1-2H3.
What are the key properties of [2-(2-methoxyphenyl)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
[2-(2-methoxyphenyl)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate has a molecular weight of 301.30 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyphenyl)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 9385606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).