[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3,4,5-trimethoxybenzoate

C19H23NO6 — CID 2549015

IUPAC[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)c2cc(C)n(C)c2C)cc(OC)c1OC
InChIInChI=1S/C19H23NO6/c1-11-7-14(12(2)20(11)3)15(21)10-26-19(22)13-8-16(23-4)18(25-6)17(9-13)24-5/h7-9H,10H2,1-6H3
InChIKeyLIBUYOCLBVSQCQ-UHFFFAOYSA-N
MW361.39 g/mol
LogP2.71
Rot. Bonds7

About [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3,4,5-trimethoxybenzoate

[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3,4,5-trimethoxybenzoate (PubChem CID 2549015) has the molecular formula C19H23NO6 and a molecular weight of 361.39 g/mol. Its IUPAC name is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3,4,5-trimethoxybenzoate
PubChem CID2549015
Molecular FormulaC19H23NO6
Molecular Weight361.39 g/mol
Exact Mass361.15
IUPAC Name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)c2cc(C)n(C)c2C)cc(OC)c1OC
InChIInChI=1S/C19H23NO6/c1-11-7-14(12(2)20(11)3)15(21)10-26-19(22)13-8-16(23-4)18(25-6)17(9-13)24-5/h7-9H,10H2,1-6H3
InChIKeyLIBUYOCLBVSQCQ-UHFFFAOYSA-N
XLogP2.71
TPSA75.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-Oxo-2-(3,4,5-trimethoxyphenyl)ethyl] pyridine-4-carboxylate
CID 2362683
[2-(2,5-Dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
CID 2398662
Ethyl 1-[(4-ethoxy-3-methoxyphenyl)methyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 4549814
ethyl 1-(2,3-dimethoxybenzyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 658742
diethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethyl-1H-pyrrole-3,4-dicarboxylate
CID 1418715
diethyl 2,5-dimethyl-1-(3,4,5-trimethoxybenzyl)-1H-pyrrole-3,4-dicarboxylate
CID 1898833
[2-[1-(Furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 2128817
ethyl 4-[2-(3,5-dimethoxybenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 2362327
ethyl 4-[2-(3,4-dimethoxybenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 2416086
Methyl 3-[2-methyl-1-(3,4,5-trimethoxybenzoyl)indolizin-3-yl]propanoate
CID 2421557
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2424508
[2-[2,5-Dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate
CID 3578173

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3,4,5-trimethoxybenzoate (CID 2549015) is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)OCC(=O)c2cc(C)n(C)c2C)cc(OC)c1OC.
What is the InChIKey of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3,4,5-trimethoxybenzoate?
The InChIKey is LIBUYOCLBVSQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO6/c1-11-7-14(12(2)20(11)3)15(21)10-26-19(22)13-8-16(23-4)18(25-6)17(9-13)24-5/h7-9H,10H2,1-6H3.
What are the key properties of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3,4,5-trimethoxybenzoate?
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3,4,5-trimethoxybenzoate has a molecular weight of 361.39 g/mol, XLogP of 2.71, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 2549015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).