ethyl 4-[7-(4-ethoxy-4-oxobutoxy)-3,6,10,11-tetrapentoxytriphenylen-2-yl]oxybutanoate

C50H72O10 — CID 86346201

IUPACethyl 4-[7-(4-ethoxy-4-oxobutoxy)-3,6,10,11-tetrapentoxytriphenylen-2-yl]oxybutanoate
SMILESCCCCCOc1cc2c(cc1OCCCCC)c1cc(OCCCC(=O)OCC)c(OCCCCC)cc1c1cc(OCCCCC)c(OCCCC(=O)OCC)cc21
InChIInChI=1S/C50H72O10/c1-7-13-17-25-55-43-31-37-38(32-44(43)56-26-18-14-8-2)42-36-48(60-30-22-24-50(52)54-12-6)46(58-28-20-16-10-4)34-40(42)39-33-45(57-27-19-15-9-3)47(35-41(37)39)59-29-21-23-49(51)53-11-5/h31-36H,7-30H2,1-6H3
InChIKeyHJYGFXKAYJDLQI-UHFFFAOYSA-N
MW833.12 g/mol
LogP12.87
Rot. Bonds32

About ethyl 4-[7-(4-ethoxy-4-oxobutoxy)-3,6,10,11-tetrapentoxytriphenylen-2-yl]oxybutanoate

ethyl 4-[7-(4-ethoxy-4-oxobutoxy)-3,6,10,11-tetrapentoxytriphenylen-2-yl]oxybutanoate (PubChem CID 86346201) has the molecular formula C50H72O10 and a molecular weight of 833.12 g/mol. Its IUPAC name is ethyl 4-[7-(4-ethoxy-4-oxobutoxy)-3,6,10,11-tetrapentoxytriphenylen-2-yl]oxybutanoate.

Molecular Properties

Compound Nameethyl 4-[7-(4-ethoxy-4-oxobutoxy)-3,6,10,11-tetrapentoxytriphenylen-2-yl]oxybutanoate
PubChem CID86346201
Molecular FormulaC50H72O10
Molecular Weight833.12 g/mol
Exact Mass832.51
IUPAC Nameethyl 4-[7-(4-ethoxy-4-oxobutoxy)-3,6,10,11-tetrapentoxytriphenylen-2-yl]oxybutanoate
SMILESCCCCCOc1cc2c(cc1OCCCCC)c1cc(OCCCC(=O)OCC)c(OCCCCC)cc1c1cc(OCCCCC)c(OCCCC(=O)OCC)cc21
InChIInChI=1S/C50H72O10/c1-7-13-17-25-55-43-31-37-38(32-44(43)56-26-18-14-8-2)42-36-48(60-30-22-24-50(52)54-12-6)46(58-28-20-16-10-4)34-40(42)39-33-45(57-27-19-15-9-3)47(35-41(37)39)59-29-21-23-49(51)53-11-5/h31-36H,7-30H2,1-6H3
InChIKeyHJYGFXKAYJDLQI-UHFFFAOYSA-N
XLogP12.87
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds32
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.12
LogP ≤ 512.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze ethyl 4-[7-(4-ethoxy-4-oxobutoxy)-3,6,10,11-tetrapentoxytriphenylen-2-yl]oxybutanoate 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

bis(3,6,7,10,11-pentapentoxytriphenylen-2-yl) dodecanedioate
CID 100981961
8-[3-(7-carboxyheptoxy)-6,7,10,11-tetrahexoxytriphenylen-2-yl]oxyoctanoic acid
CID 101162406
2,3,6,7,10-pentahexoxy-11-[7-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyheptoxy]triphenylene
CID 100981967
2-dodecoxy-3,6,7,10,11-pentahexoxytriphenylene
CID 86225228
2,3-dibutoxy-6,7,10,11-tetrakis-decoxytriphenylene
CID 86203884
2,6,10-tripentoxy-3,7,11-tripropoxytriphenylene
CID 101030004
ethyl 4-[2-(2-heptoxyethoxy)ethoxy]butanoate
CID 121469676
ethyl 4-(4-butanoyl-2-methoxyphenoxy)butanoate
CID 68799318
ethyl hexanoate;mercury
CID 174624991
ethyl tetradecanoate
CID 89052756
pentakis(ethyl octanoate);hexane
CID 173194775
ethyl hexanoate;nickel(2+)
CID 162067155

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[7-(4-ethoxy-4-oxobutoxy)-3,6,10,11-tetrapentoxytriphenylen-2-yl]oxybutanoate?
The IUPAC name of ethyl 4-[7-(4-ethoxy-4-oxobutoxy)-3,6,10,11-tetrapentoxytriphenylen-2-yl]oxybutanoate (CID 86346201) is ethyl 4-[7-(4-ethoxy-4-oxobutoxy)-3,6,10,11-tetrapentoxytriphenylen-2-yl]oxybutanoate.
What is the SMILES notation for ethyl 4-[7-(4-ethoxy-4-oxobutoxy)-3,6,10,11-tetrapentoxytriphenylen-2-yl]oxybutanoate?
The canonical SMILES for ethyl 4-[7-(4-ethoxy-4-oxobutoxy)-3,6,10,11-tetrapentoxytriphenylen-2-yl]oxybutanoate is CCCCCOc1cc2c(cc1OCCCCC)c1cc(OCCCC(=O)OCC)c(OCCCCC)cc1c1cc(OCCCCC)c(OCCCC(=O)OCC)cc21.
What is the InChIKey of ethyl 4-[7-(4-ethoxy-4-oxobutoxy)-3,6,10,11-tetrapentoxytriphenylen-2-yl]oxybutanoate?
The InChIKey is HJYGFXKAYJDLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H72O10/c1-7-13-17-25-55-43-31-37-38(32-44(43)56-26-18-14-8-2)42-36-48(60-30-22-24-50(52)54-12-6)46(58-28-20-16-10-4)34-40(42)39-33-45(57-27-19-15-9-3)47(35-41(37)39)59-29-21-23-49(51)53-11-5/h31-36H,7-30H2,1-6H3.
What are the key properties of ethyl 4-[7-(4-ethoxy-4-oxobutoxy)-3,6,10,11-tetrapentoxytriphenylen-2-yl]oxybutanoate?
ethyl 4-[7-(4-ethoxy-4-oxobutoxy)-3,6,10,11-tetrapentoxytriphenylen-2-yl]oxybutanoate has a molecular weight of 833.12 g/mol, XLogP of 12.87, 32 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[7-(4-ethoxy-4-oxobutoxy)-3,6,10,11-tetrapentoxytriphenylen-2-yl]oxybutanoate is sourced from PubChem (CID 86346201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).