ethyl 2-[[4-[[4-(2-ethoxy-2-oxoethoxy)phenyl]diazenyl]benzoyl]-(2-ethoxy-2-oxoethyl)amino]acetate

C25H29N3O8 — CID 15885003

IUPACethyl 2-[[4-[[4-(2-ethoxy-2-oxoethoxy)phenyl]diazenyl]benzoyl]-(2-ethoxy-2-oxoethyl)amino]acetate
SMILESCCOC(=O)COc1ccc(/N=N/c2ccc(C(=O)N(CC(=O)OCC)CC(=O)OCC)cc2)cc1
InChIInChI=1S/C25H29N3O8/c1-4-33-22(29)15-28(16-23(30)34-5-2)25(32)18-7-9-19(10-8-18)26-27-20-11-13-21(14-12-20)36-17-24(31)35-6-3/h7-14H,4-6,15-17H2,1-3H3/b27-26+
InChIKeyHFSRJKSLXFTAIY-CYYJNZCTSA-N
MW499.52 g/mol
LogP3.61
Rot. Bonds13

About ethyl 2-[[4-[[4-(2-ethoxy-2-oxoethoxy)phenyl]diazenyl]benzoyl]-(2-ethoxy-2-oxoethyl)amino]acetate

ethyl 2-[[4-[[4-(2-ethoxy-2-oxoethoxy)phenyl]diazenyl]benzoyl]-(2-ethoxy-2-oxoethyl)amino]acetate (PubChem CID 15885003) has the molecular formula C25H29N3O8 and a molecular weight of 499.52 g/mol. Its IUPAC name is ethyl 2-[[4-[[4-(2-ethoxy-2-oxoethoxy)phenyl]diazenyl]benzoyl]-(2-ethoxy-2-oxoethyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-[[4-(2-ethoxy-2-oxoethoxy)phenyl]diazenyl]benzoyl]-(2-ethoxy-2-oxoethyl)amino]acetate
PubChem CID15885003
Molecular FormulaC25H29N3O8
Molecular Weight499.52 g/mol
Exact Mass499.20
IUPAC Nameethyl 2-[[4-[[4-(2-ethoxy-2-oxoethoxy)phenyl]diazenyl]benzoyl]-(2-ethoxy-2-oxoethyl)amino]acetate
SMILESCCOC(=O)COc1ccc(/N=N/c2ccc(C(=O)N(CC(=O)OCC)CC(=O)OCC)cc2)cc1
InChIInChI=1S/C25H29N3O8/c1-4-33-22(29)15-28(16-23(30)34-5-2)25(32)18-7-9-19(10-8-18)26-27-20-11-13-21(14-12-20)36-17-24(31)35-6-3/h7-14H,4-6,15-17H2,1-3H3/b27-26+
InChIKeyHFSRJKSLXFTAIY-CYYJNZCTSA-N
XLogP3.61
TPSA133.16 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.52
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[ethyl-(4-phenoxybenzoyl)amino]acetate
CID 78902194
ethyl 2-[4-[4-(2-oxoethoxy)benzoyl]phenoxy]acetate
CID 118085162
ethyl 2-[ethyl-(4-ethylbenzoyl)amino]acetate
CID 54900748
ethyl 2-[4-[(4-cyanophenyl)diazenyl]-2,3,5,6-tetradeuteriophenoxy]acetate
CID 18728981
ethyl 2-[[4-(2-ethoxyethoxy)benzoyl]-methylamino]acetate
CID 54785152
ethyl 2-[4-[(E)-4-amino-4-oxobut-2-en-2-yl]phenoxy]acetate
CID 142006795
ethyl 2-(N-[2-[2-(4-propanoylphenoxy)acetyl]oxyacetyl]anilino)acetate
CID 55318197
ethyl 2-[3,5-bis(2-ethoxy-2-oxoethoxy)phenoxy]acetate
CID 71361550
ethyl 2-[4-(ethylamino)phenoxy]acetate
CID 69220443
[4-(2-ethoxy-2-oxoethoxy)phenyl]-trifluoroboranuide
CID 46739273
ethyl 2-[4-[2-(4-bromophenyl)-1,2-diphenylethenyl]phenoxy]acetate
CID 141454766
ethyl 2-[4-[(Z)-N-hydroxy-C-(2-methylaziridin-1-yl)carbonimidoyl]phenoxy]acetate
CID 177408738

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[[4-(2-ethoxy-2-oxoethoxy)phenyl]diazenyl]benzoyl]-(2-ethoxy-2-oxoethyl)amino]acetate?
The IUPAC name of ethyl 2-[[4-[[4-(2-ethoxy-2-oxoethoxy)phenyl]diazenyl]benzoyl]-(2-ethoxy-2-oxoethyl)amino]acetate (CID 15885003) is ethyl 2-[[4-[[4-(2-ethoxy-2-oxoethoxy)phenyl]diazenyl]benzoyl]-(2-ethoxy-2-oxoethyl)amino]acetate.
What is the SMILES notation for ethyl 2-[[4-[[4-(2-ethoxy-2-oxoethoxy)phenyl]diazenyl]benzoyl]-(2-ethoxy-2-oxoethyl)amino]acetate?
The canonical SMILES for ethyl 2-[[4-[[4-(2-ethoxy-2-oxoethoxy)phenyl]diazenyl]benzoyl]-(2-ethoxy-2-oxoethyl)amino]acetate is CCOC(=O)COc1ccc(/N=N/c2ccc(C(=O)N(CC(=O)OCC)CC(=O)OCC)cc2)cc1.
What is the InChIKey of ethyl 2-[[4-[[4-(2-ethoxy-2-oxoethoxy)phenyl]diazenyl]benzoyl]-(2-ethoxy-2-oxoethyl)amino]acetate?
The InChIKey is HFSRJKSLXFTAIY-CYYJNZCTSA-N. The full InChI is InChI=1S/C25H29N3O8/c1-4-33-22(29)15-28(16-23(30)34-5-2)25(32)18-7-9-19(10-8-18)26-27-20-11-13-21(14-12-20)36-17-24(31)35-6-3/h7-14H,4-6,15-17H2,1-3H3/b27-26+.
What are the key properties of ethyl 2-[[4-[[4-(2-ethoxy-2-oxoethoxy)phenyl]diazenyl]benzoyl]-(2-ethoxy-2-oxoethyl)amino]acetate?
ethyl 2-[[4-[[4-(2-ethoxy-2-oxoethoxy)phenyl]diazenyl]benzoyl]-(2-ethoxy-2-oxoethyl)amino]acetate has a molecular weight of 499.52 g/mol, XLogP of 3.61, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[[4-(2-ethoxy-2-oxoethoxy)phenyl]diazenyl]benzoyl]-(2-ethoxy-2-oxoethyl)amino]acetate is sourced from PubChem (CID 15885003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).