dimethyl 5-[[2-(3-ethoxy-4-methoxybenzoyl)oxyacetyl]amino]benzene-1,3-dicarboxylate

C22H23NO9 — CID 29458941

IUPACdimethyl 5-[[2-(3-ethoxy-4-methoxybenzoyl)oxyacetyl]amino]benzene-1,3-dicarboxylate
SMILESCCOc1cc(C(=O)OCC(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)ccc1OC
InChIInChI=1S/C22H23NO9/c1-5-31-18-11-13(6-7-17(18)28-2)22(27)32-12-19(24)23-16-9-14(20(25)29-3)8-15(10-16)21(26)30-4/h6-11H,5,12H2,1-4H3,(H,23,24)
InChIKeyVFFFKKPFWWQFKX-UHFFFAOYSA-N
MW445.42 g/mol
LogP2.46
Rot. Bonds9

About dimethyl 5-[[2-(3-ethoxy-4-methoxybenzoyl)oxyacetyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[2-(3-ethoxy-4-methoxybenzoyl)oxyacetyl]amino]benzene-1,3-dicarboxylate (PubChem CID 29458941) has the molecular formula C22H23NO9 and a molecular weight of 445.42 g/mol. Its IUPAC name is dimethyl 5-[[2-(3-ethoxy-4-methoxybenzoyl)oxyacetyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[2-(3-ethoxy-4-methoxybenzoyl)oxyacetyl]amino]benzene-1,3-dicarboxylate
PubChem CID29458941
Molecular FormulaC22H23NO9
Molecular Weight445.42 g/mol
Exact Mass445.14
IUPAC Namedimethyl 5-[[2-(3-ethoxy-4-methoxybenzoyl)oxyacetyl]amino]benzene-1,3-dicarboxylate
SMILESCCOc1cc(C(=O)OCC(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)ccc1OC
InChIInChI=1S/C22H23NO9/c1-5-31-18-11-13(6-7-17(18)28-2)22(27)32-12-19(24)23-16-9-14(20(25)29-3)8-15(10-16)21(26)30-4/h6-11H,5,12H2,1-4H3,(H,23,24)
InChIKeyVFFFKKPFWWQFKX-UHFFFAOYSA-N
XLogP2.46
TPSA126.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.42
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze dimethyl 5-[[2-(3-ethoxy-4-methoxybenzoyl)oxyacetyl]amino]benzene-1,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(4-ethoxyanilino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7558714
[2-(4-nitroanilino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7903841
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7630502
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-ethoxy-4-methoxybenzoate
CID 7903710
[2-(4-fluoroanilino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 2501342
[2-oxo-2-(3-sulfamoylanilino)ethyl] 3-ethoxy-4-methoxybenzoate
CID 7903326
[2-(3,5-dichloroanilino)-2-oxoethyl] 3,4-dimethoxybenzoate
CID 1191663
[2-(3-acetamidoanilino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 7416051
[2-(2-ethylanilino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7558698
[2-(3-acetylanilino)-2-oxoethyl] 3,4-diethoxybenzoate
CID 2561869
[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl] 4-ethoxy-3-methoxybenzoate
CID 7416061
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7903222

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-(3-ethoxy-4-methoxybenzoyl)oxyacetyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[2-(3-ethoxy-4-methoxybenzoyl)oxyacetyl]amino]benzene-1,3-dicarboxylate (CID 29458941) is dimethyl 5-[[2-(3-ethoxy-4-methoxybenzoyl)oxyacetyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[2-(3-ethoxy-4-methoxybenzoyl)oxyacetyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[2-(3-ethoxy-4-methoxybenzoyl)oxyacetyl]amino]benzene-1,3-dicarboxylate is CCOc1cc(C(=O)OCC(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)ccc1OC.
What is the InChIKey of dimethyl 5-[[2-(3-ethoxy-4-methoxybenzoyl)oxyacetyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is VFFFKKPFWWQFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO9/c1-5-31-18-11-13(6-7-17(18)28-2)22(27)32-12-19(24)23-16-9-14(20(25)29-3)8-15(10-16)21(26)30-4/h6-11H,5,12H2,1-4H3,(H,23,24).
What are the key properties of dimethyl 5-[[2-(3-ethoxy-4-methoxybenzoyl)oxyacetyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[2-(3-ethoxy-4-methoxybenzoyl)oxyacetyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 445.42 g/mol, XLogP of 2.46, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[2-(3-ethoxy-4-methoxybenzoyl)oxyacetyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 29458941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).