ethyl 5-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-3-oxo-1-phenylindene-2-carboxylate

C38H52N4O13 — CID 132582739

IUPACethyl 5-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-3-oxo-1-phenylindene-2-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)c2ccc(OCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCN=[N+]=[N-])cc2C1=O
InChIInChI=1S/C38H52N4O13/c1-2-54-38(45)36-35(30-6-4-3-5-7-30)32-9-8-31(28-33(32)37(36)44)55-29-34(43)40-10-12-46-14-16-48-18-20-50-22-24-52-26-27-53-25-23-51-21-19-49-17-15-47-13-11-41-42-39/h3-9,28H,2,10-27,29H2,1H3,(H,40,43)
InChIKeyVSZJEONMXWRACU-UHFFFAOYSA-N
MW772.85 g/mol
LogP3.19
Rot. Bonds33

About ethyl 5-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-3-oxo-1-phenylindene-2-carboxylate

ethyl 5-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-3-oxo-1-phenylindene-2-carboxylate (PubChem CID 132582739) has the molecular formula C38H52N4O13 and a molecular weight of 772.85 g/mol. Its IUPAC name is ethyl 5-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-3-oxo-1-phenylindene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-3-oxo-1-phenylindene-2-carboxylate
PubChem CID132582739
Molecular FormulaC38H52N4O13
Molecular Weight772.85 g/mol
Exact Mass772.35
IUPAC Nameethyl 5-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-3-oxo-1-phenylindene-2-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)c2ccc(OCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCN=[N+]=[N-])cc2C1=O
InChIInChI=1S/C38H52N4O13/c1-2-54-38(45)36-35(30-6-4-3-5-7-30)32-9-8-31(28-33(32)37(36)44)55-29-34(43)40-10-12-46-14-16-48-18-20-50-22-24-52-26-27-53-25-23-51-21-19-49-17-15-47-13-11-41-42-39/h3-9,28H,2,10-27,29H2,1H3,(H,40,43)
InChIKeyVSZJEONMXWRACU-UHFFFAOYSA-N
XLogP3.19
TPSA204.30 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds33
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.85
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze ethyl 5-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-3-oxo-1-phenylindene-2-carboxylate with MolForge

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Related Compounds

N-(2-azidoethyl)-2-(4-methylphenoxy)acetamide
CID 95936669
ethyl 5-methyl-3-oxo-1-phenylindene-2-carboxylate;phenyl selenohypochlorite
CID 87708805
2-[[2-(4-phenylphenoxy)acetyl]amino]-N-propylacetamide
CID 9163146
methyl 5-methoxy-1-oxo-3-phenylindene-2-carboxylate
CID 102078584
ethyl N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoylamino]carbamate
CID 86718998
ethyl 6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-1-ethyl-4-oxoquinoline-3-carboxylate
CID 90793879
N-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-phenylphenoxy)acetamide
CID 7919539
N-[2-(3,5-dimethylphenoxy)ethyl]-2-phenoxyacetamide
CID 19173987
2-(4-bromophenoxy)-N-(2-phenylmethoxyethyl)acetamide
CID 99818572
N-[2-[[2-(4-methylphenoxy)acetyl]amino]ethyl]-4-phenylbenzamide
CID 108538441
N-[2-(4-methoxyphenoxy)ethyl]-2-phenoxyacetamide
CID 17468348
2-(4-methoxyphenoxy)-N-(2-phenoxyethyl)acetamide
CID 2265793

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-3-oxo-1-phenylindene-2-carboxylate?
The IUPAC name of ethyl 5-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-3-oxo-1-phenylindene-2-carboxylate (CID 132582739) is ethyl 5-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-3-oxo-1-phenylindene-2-carboxylate.
What is the SMILES notation for ethyl 5-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-3-oxo-1-phenylindene-2-carboxylate?
The canonical SMILES for ethyl 5-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-3-oxo-1-phenylindene-2-carboxylate is CCOC(=O)C1=C(c2ccccc2)c2ccc(OCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCN=[N+]=[N-])cc2C1=O.
What is the InChIKey of ethyl 5-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-3-oxo-1-phenylindene-2-carboxylate?
The InChIKey is VSZJEONMXWRACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52N4O13/c1-2-54-38(45)36-35(30-6-4-3-5-7-30)32-9-8-31(28-33(32)37(36)44)55-29-34(43)40-10-12-46-14-16-48-18-20-50-22-24-52-26-27-53-25-23-51-21-19-49-17-15-47-13-11-41-42-39/h3-9,28H,2,10-27,29H2,1H3,(H,40,43).
What are the key properties of ethyl 5-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-3-oxo-1-phenylindene-2-carboxylate?
ethyl 5-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-3-oxo-1-phenylindene-2-carboxylate has a molecular weight of 772.85 g/mol, XLogP of 3.19, 33 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]-3-oxo-1-phenylindene-2-carboxylate is sourced from PubChem (CID 132582739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).