[2-(4-methoxyanilino)-2-oxoethyl] 2,3,4-trimethoxybenzoate

C19H21NO7 — CID 2522313

IUPAC[2-(4-methoxyanilino)-2-oxoethyl] 2,3,4-trimethoxybenzoate
SMILESCOc1ccc(NC(=O)COC(=O)c2ccc(OC)c(OC)c2OC)cc1
InChIInChI=1S/C19H21NO7/c1-23-13-7-5-12(6-8-13)20-16(21)11-27-19(22)14-9-10-15(24-2)18(26-4)17(14)25-3/h5-10H,11H2,1-4H3,(H,20,21)
InChIKeyZJTJNPLHLNUQNV-UHFFFAOYSA-N
MW375.38 g/mol
LogP2.52
Rot. Bonds8

About [2-(4-methoxyanilino)-2-oxoethyl] 2,3,4-trimethoxybenzoate

[2-(4-methoxyanilino)-2-oxoethyl] 2,3,4-trimethoxybenzoate (PubChem CID 2522313) has the molecular formula C19H21NO7 and a molecular weight of 375.38 g/mol. Its IUPAC name is [2-(4-methoxyanilino)-2-oxoethyl] 2,3,4-trimethoxybenzoate.

Molecular Properties

Compound Name[2-(4-methoxyanilino)-2-oxoethyl] 2,3,4-trimethoxybenzoate
PubChem CID2522313
Molecular FormulaC19H21NO7
Molecular Weight375.38 g/mol
Exact Mass375.13
IUPAC Name[2-(4-methoxyanilino)-2-oxoethyl] 2,3,4-trimethoxybenzoate
SMILESCOc1ccc(NC(=O)COC(=O)c2ccc(OC)c(OC)c2OC)cc1
InChIInChI=1S/C19H21NO7/c1-23-13-7-5-12(6-8-13)20-16(21)11-27-19(22)14-9-10-15(24-2)18(26-4)17(14)25-3/h5-10H,11H2,1-4H3,(H,20,21)
InChIKeyZJTJNPLHLNUQNV-UHFFFAOYSA-N
XLogP2.52
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(4-methoxyanilino)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 2503626
[2-(4-methoxyanilino)-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
CID 18075546
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 7433080
[2-(4-carbamoylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 2503755
2-O-[2-(4-methoxyanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505239
[2-(4-carbamoylanilino)-2-oxoethyl] 4-methoxynaphthalene-1-carboxylate
CID 8596085
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 2503619
[2-(tert-butylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 7758376
(2-anilino-2-oxoethyl) 2,4-dimethoxybenzoate
CID 2409406
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 9197908
[2-(4-cyanoanilino)-2-oxoethyl] 4-methoxynaphthalene-1-carboxylate
CID 8596149
[2-(4-methoxyanilino)-2-oxoethyl] 3-amino-4-methoxybenzoate
CID 53270028

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyanilino)-2-oxoethyl] 2,3,4-trimethoxybenzoate?
The IUPAC name of [2-(4-methoxyanilino)-2-oxoethyl] 2,3,4-trimethoxybenzoate (CID 2522313) is [2-(4-methoxyanilino)-2-oxoethyl] 2,3,4-trimethoxybenzoate.
What is the SMILES notation for [2-(4-methoxyanilino)-2-oxoethyl] 2,3,4-trimethoxybenzoate?
The canonical SMILES for [2-(4-methoxyanilino)-2-oxoethyl] 2,3,4-trimethoxybenzoate is COc1ccc(NC(=O)COC(=O)c2ccc(OC)c(OC)c2OC)cc1.
What is the InChIKey of [2-(4-methoxyanilino)-2-oxoethyl] 2,3,4-trimethoxybenzoate?
The InChIKey is ZJTJNPLHLNUQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO7/c1-23-13-7-5-12(6-8-13)20-16(21)11-27-19(22)14-9-10-15(24-2)18(26-4)17(14)25-3/h5-10H,11H2,1-4H3,(H,20,21).
What are the key properties of [2-(4-methoxyanilino)-2-oxoethyl] 2,3,4-trimethoxybenzoate?
[2-(4-methoxyanilino)-2-oxoethyl] 2,3,4-trimethoxybenzoate has a molecular weight of 375.38 g/mol, XLogP of 2.52, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyanilino)-2-oxoethyl] 2,3,4-trimethoxybenzoate is sourced from PubChem (CID 2522313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).