[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-hydroxy-3-methoxybenzoate

C17H19NO5 — CID 18076092

IUPAC[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-hydroxy-3-methoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)c2cc(C)n(C)c2C)c1O
InChIInChI=1S/C17H19NO5/c1-10-8-13(11(2)18(10)3)14(19)9-23-17(21)12-6-5-7-15(22-4)16(12)20/h5-8,20H,9H2,1-4H3
InChIKeyJZYWKXQDYQCCIZ-UHFFFAOYSA-N
MW317.34 g/mol
LogP2.40
Rot. Bonds5

About [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-hydroxy-3-methoxybenzoate

[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-hydroxy-3-methoxybenzoate (PubChem CID 18076092) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-hydroxy-3-methoxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-hydroxy-3-methoxybenzoate
PubChem CID18076092
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-hydroxy-3-methoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)c2cc(C)n(C)c2C)c1O
InChIInChI=1S/C17H19NO5/c1-10-8-13(11(2)18(10)3)14(19)9-23-17(21)12-6-5-7-15(22-4)16(12)20/h5-8,20H,9H2,1-4H3
InChIKeyJZYWKXQDYQCCIZ-UHFFFAOYSA-N
XLogP2.40
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-phenoxybenzoate
CID 7760740
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(2-methoxyphenyl)acetate
CID 7599857
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(2-methoxyphenoxy)acetate
CID 8913200
2-(2,3-dimethoxyphenoxy)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 110656095
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 16523381
[2-[1-(3-methoxy-3-oxopropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 7726178
[2-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methoxybenzoate
CID 7891367
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-(4-hydroxyphenyl)benzoate
CID 2479945
[2-(methylamino)-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
CID 18075718
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 7840385
2-methoxy-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 43799554
[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methoxybenzoate
CID 7891294

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-hydroxy-3-methoxybenzoate?
The IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-hydroxy-3-methoxybenzoate (CID 18076092) is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-hydroxy-3-methoxybenzoate.
What is the SMILES notation for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-hydroxy-3-methoxybenzoate?
The canonical SMILES for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-hydroxy-3-methoxybenzoate is COc1cccc(C(=O)OCC(=O)c2cc(C)n(C)c2C)c1O.
What is the InChIKey of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-hydroxy-3-methoxybenzoate?
The InChIKey is JZYWKXQDYQCCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5/c1-10-8-13(11(2)18(10)3)14(19)9-23-17(21)12-6-5-7-15(22-4)16(12)20/h5-8,20H,9H2,1-4H3.
What are the key properties of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-hydroxy-3-methoxybenzoate?
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-hydroxy-3-methoxybenzoate has a molecular weight of 317.34 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-hydroxy-3-methoxybenzoate is sourced from PubChem (CID 18076092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).