dimethyl 2-[[2-(2,4-dimethoxybenzoyl)oxyacetyl]amino]benzene-1,4-dicarboxylate

C21H21NO9 — CID 2505044

IUPACdimethyl 2-[[2-(2,4-dimethoxybenzoyl)oxyacetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)c2ccc(OC)cc2OC)c1
InChIInChI=1S/C21H21NO9/c1-27-13-6-8-15(17(10-13)28-2)21(26)31-11-18(23)22-16-9-12(19(24)29-3)5-7-14(16)20(25)30-4/h5-10H,11H2,1-4H3,(H,22,23)
InChIKeyRVTNRRVBOWSSIP-UHFFFAOYSA-N
MW431.40 g/mol
LogP2.07
Rot. Bonds8

About dimethyl 2-[[2-(2,4-dimethoxybenzoyl)oxyacetyl]amino]benzene-1,4-dicarboxylate

dimethyl 2-[[2-(2,4-dimethoxybenzoyl)oxyacetyl]amino]benzene-1,4-dicarboxylate (PubChem CID 2505044) has the molecular formula C21H21NO9 and a molecular weight of 431.40 g/mol. Its IUPAC name is dimethyl 2-[[2-(2,4-dimethoxybenzoyl)oxyacetyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[2-(2,4-dimethoxybenzoyl)oxyacetyl]amino]benzene-1,4-dicarboxylate
PubChem CID2505044
Molecular FormulaC21H21NO9
Molecular Weight431.40 g/mol
Exact Mass431.12
IUPAC Namedimethyl 2-[[2-(2,4-dimethoxybenzoyl)oxyacetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)c2ccc(OC)cc2OC)c1
InChIInChI=1S/C21H21NO9/c1-27-13-6-8-15(17(10-13)28-2)21(26)31-11-18(23)22-16-9-12(19(24)29-3)5-7-14(16)20(25)30-4/h5-10H,11H2,1-4H3,(H,22,23)
InChIKeyRVTNRRVBOWSSIP-UHFFFAOYSA-N
XLogP2.07
TPSA126.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.40
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2-anilino-2-oxoethyl) 2,4-dimethoxybenzoate
CID 2409406
[2-(2,5-dichloroanilino)-2-oxoethyl] 2,4-dimethoxybenzoate
CID 2505004
[2-(2,5-difluoroanilino)-2-oxoethyl] 2,4-dimethoxybenzoate
CID 2503995
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2,4-dimethoxybenzoate
CID 2505093
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2,4-dimethoxybenzoate
CID 2356553
[2-(methylcarbamoylamino)-2-oxoethyl] 2,4-dimethoxybenzoate
CID 2504725
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 4-methoxy-2-methylbenzoate
CID 46924944
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 2645350
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2,4-dimethoxybenzoate
CID 2504998
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 2500974
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 4-methoxynaphthalene-1-carboxylate
CID 8596368
[2-(2-methoxyethylamino)-2-oxoethyl] 2,4-dimethoxybenzoate
CID 2504659

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-(2,4-dimethoxybenzoyl)oxyacetyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[2-(2,4-dimethoxybenzoyl)oxyacetyl]amino]benzene-1,4-dicarboxylate (CID 2505044) is dimethyl 2-[[2-(2,4-dimethoxybenzoyl)oxyacetyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[2-(2,4-dimethoxybenzoyl)oxyacetyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[2-(2,4-dimethoxybenzoyl)oxyacetyl]amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)c2ccc(OC)cc2OC)c1.
What is the InChIKey of dimethyl 2-[[2-(2,4-dimethoxybenzoyl)oxyacetyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is RVTNRRVBOWSSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO9/c1-27-13-6-8-15(17(10-13)28-2)21(26)31-11-18(23)22-16-9-12(19(24)29-3)5-7-14(16)20(25)30-4/h5-10H,11H2,1-4H3,(H,22,23).
What are the key properties of dimethyl 2-[[2-(2,4-dimethoxybenzoyl)oxyacetyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[2-(2,4-dimethoxybenzoyl)oxyacetyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 431.40 g/mol, XLogP of 2.07, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[2-(2,4-dimethoxybenzoyl)oxyacetyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 2505044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).