[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-methyl-3-pyrrol-1-ylbenzoate

C23H24N2O6 — CID 46694483

IUPAC[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-methyl-3-pyrrol-1-ylbenzoate
SMILESCOc1cc(NC(=O)COC(=O)c2ccc(C)c(-n3cccc3)c2)cc(OC)c1OC
InChIInChI=1S/C23H24N2O6/c1-15-7-8-16(11-18(15)25-9-5-6-10-25)23(27)31-14-21(26)24-17-12-19(28-2)22(30-4)20(13-17)29-3/h5-13H,14H2,1-4H3,(H,24,26)
InChIKeyKEVXEWCCMCPVGY-UHFFFAOYSA-N
MW424.45 g/mol
LogP3.61
Rot. Bonds8

About [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-methyl-3-pyrrol-1-ylbenzoate

[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-methyl-3-pyrrol-1-ylbenzoate (PubChem CID 46694483) has the molecular formula C23H24N2O6 and a molecular weight of 424.45 g/mol. Its IUPAC name is [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-methyl-3-pyrrol-1-ylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-methyl-3-pyrrol-1-ylbenzoate
PubChem CID46694483
Molecular FormulaC23H24N2O6
Molecular Weight424.45 g/mol
Exact Mass424.16
IUPAC Name[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-methyl-3-pyrrol-1-ylbenzoate
SMILESCOc1cc(NC(=O)COC(=O)c2ccc(C)c(-n3cccc3)c2)cc(OC)c1OC
InChIInChI=1S/C23H24N2O6/c1-15-7-8-16(11-18(15)25-9-5-6-10-25)23(27)31-14-21(26)24-17-12-19(28-2)22(30-4)20(13-17)29-3/h5-13H,14H2,1-4H3,(H,24,26)
InChIKeyKEVXEWCCMCPVGY-UHFFFAOYSA-N
XLogP3.61
TPSA88.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-methyl-3-nitrobenzoate
CID 2628327
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] furan-3-carboxylate
CID 46649127
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-methyl-3-pyrrol-1-ylbenzoate
CID 46694690
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 3-methoxy-4-phenylmethoxybenzoate
CID 40960600
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2579980
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 3,5-bis(trifluoromethyl)benzoate
CID 16525997
[2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 4-methyl-3-pyrrol-1-ylbenzoate
CID 46694494
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 6-pyrazol-1-ylpyridine-3-carboxylate
CID 55521972
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 27703682
(2-anilino-2-oxoethyl) 3,4-dimethylbenzoate
CID 725026
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] acetate
CID 1252029
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 16510628

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-methyl-3-pyrrol-1-ylbenzoate?
The IUPAC name of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-methyl-3-pyrrol-1-ylbenzoate (CID 46694483) is [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-methyl-3-pyrrol-1-ylbenzoate.
What is the SMILES notation for [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-methyl-3-pyrrol-1-ylbenzoate?
The canonical SMILES for [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-methyl-3-pyrrol-1-ylbenzoate is COc1cc(NC(=O)COC(=O)c2ccc(C)c(-n3cccc3)c2)cc(OC)c1OC.
What is the InChIKey of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-methyl-3-pyrrol-1-ylbenzoate?
The InChIKey is KEVXEWCCMCPVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O6/c1-15-7-8-16(11-18(15)25-9-5-6-10-25)23(27)31-14-21(26)24-17-12-19(28-2)22(30-4)20(13-17)29-3/h5-13H,14H2,1-4H3,(H,24,26).
What are the key properties of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-methyl-3-pyrrol-1-ylbenzoate?
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-methyl-3-pyrrol-1-ylbenzoate has a molecular weight of 424.45 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-methyl-3-pyrrol-1-ylbenzoate is sourced from PubChem (CID 46694483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).