ethyl 2-[[2-[2-(4-formyl-2-methoxyphenoxy)acetyl]oxyacetyl]amino]benzoate

C21H21NO8 — CID 7753578

IUPACethyl 2-[[2-[2-(4-formyl-2-methoxyphenoxy)acetyl]oxyacetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)COC(=O)COc1ccc(C=O)cc1OC
InChIInChI=1S/C21H21NO8/c1-3-28-21(26)15-6-4-5-7-16(15)22-19(24)12-30-20(25)13-29-17-9-8-14(11-23)10-18(17)27-2/h4-11H,3,12-13H2,1-2H3,(H,22,24)
InChIKeyGOQRZVHOEKUHKX-UHFFFAOYSA-N
MW415.40 g/mol
LogP2.25
Rot. Bonds10

About ethyl 2-[[2-[2-(4-formyl-2-methoxyphenoxy)acetyl]oxyacetyl]amino]benzoate

ethyl 2-[[2-[2-(4-formyl-2-methoxyphenoxy)acetyl]oxyacetyl]amino]benzoate (PubChem CID 7753578) has the molecular formula C21H21NO8 and a molecular weight of 415.40 g/mol. Its IUPAC name is ethyl 2-[[2-[2-(4-formyl-2-methoxyphenoxy)acetyl]oxyacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[2-(4-formyl-2-methoxyphenoxy)acetyl]oxyacetyl]amino]benzoate
PubChem CID7753578
Molecular FormulaC21H21NO8
Molecular Weight415.40 g/mol
Exact Mass415.13
IUPAC Nameethyl 2-[[2-[2-(4-formyl-2-methoxyphenoxy)acetyl]oxyacetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)COC(=O)COc1ccc(C=O)cc1OC
InChIInChI=1S/C21H21NO8/c1-3-28-21(26)15-6-4-5-7-16(15)22-19(24)12-30-20(25)13-29-17-9-8-14(11-23)10-18(17)27-2/h4-11H,3,12-13H2,1-2H3,(H,22,24)
InChIKeyGOQRZVHOEKUHKX-UHFFFAOYSA-N
XLogP2.25
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-acetylanilino)-2-oxoethyl] 2-(4-formyl-2-methoxyphenoxy)acetate
CID 7753461
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(4-formyl-2-methoxyphenoxy)acetate
CID 7753577
ethyl 2-(4-formyl-2-methoxyphenoxy)acetate
CID 968872
ethyl 2-[[2-[2-(3,4-diethoxyphenyl)acetyl]oxyacetyl]amino]benzoate
CID 71823049
[2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 31127487
ethyl 2-[[2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]acetyl]amino]benzoate
CID 71823187
[2-(2-chloroanilino)-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 7907900
ethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 1219697
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(4-formyl-2-methoxyphenoxy)acetate
CID 7753574
N-(2-ethoxy-5-formylphenyl)-2-(2-methoxyphenoxy)acetamide
CID 82156183
methyl 2-(4-formyl-2-methoxyphenoxy)acetate
CID 882523
N-(5-formyl-2-methoxyphenyl)-2-(2-methoxyphenoxy)acetamide
CID 94762984

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[2-(4-formyl-2-methoxyphenoxy)acetyl]oxyacetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[2-(4-formyl-2-methoxyphenoxy)acetyl]oxyacetyl]amino]benzoate (CID 7753578) is ethyl 2-[[2-[2-(4-formyl-2-methoxyphenoxy)acetyl]oxyacetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[2-(4-formyl-2-methoxyphenoxy)acetyl]oxyacetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[2-(4-formyl-2-methoxyphenoxy)acetyl]oxyacetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)COC(=O)COc1ccc(C=O)cc1OC.
What is the InChIKey of ethyl 2-[[2-[2-(4-formyl-2-methoxyphenoxy)acetyl]oxyacetyl]amino]benzoate?
The InChIKey is GOQRZVHOEKUHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO8/c1-3-28-21(26)15-6-4-5-7-16(15)22-19(24)12-30-20(25)13-29-17-9-8-14(11-23)10-18(17)27-2/h4-11H,3,12-13H2,1-2H3,(H,22,24).
What are the key properties of ethyl 2-[[2-[2-(4-formyl-2-methoxyphenoxy)acetyl]oxyacetyl]amino]benzoate?
ethyl 2-[[2-[2-(4-formyl-2-methoxyphenoxy)acetyl]oxyacetyl]amino]benzoate has a molecular weight of 415.40 g/mol, XLogP of 2.25, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[2-(4-formyl-2-methoxyphenoxy)acetyl]oxyacetyl]amino]benzoate is sourced from PubChem (CID 7753578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).