ethyl 2-[2-[2,4,6-tris(acetyloxymethyl)-3,5-bis[2-(2-ethoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate

C48H42O12 — CID 5232762

IUPACethyl 2-[2-[2,4,6-tris(acetyloxymethyl)-3,5-bis[2-(2-ethoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate
SMILESCCOC(=O)c1ccccc1C#Cc1c(COC(C)=O)c(C#Cc2ccccc2C(=O)OCC)c(COC(C)=O)c(C#Cc2ccccc2C(=O)OCC)c1COC(C)=O
InChIInChI=1S/C48H42O12/c1-7-55-46(52)37-19-13-10-16-34(37)22-25-40-43(28-58-31(4)49)41(26-23-35-17-11-14-20-38(35)47(53)56-8-2)45(30-60-33(6)51)42(44(40)29-59-32(5)50)27-24-36-18-12-15-21-39(36)48(54)57-9-3/h10-21H,7-9,28-30H2,1-6H3
InChIKeyHJQDBCVTMAPZTR-UHFFFAOYSA-N
MW810.85 g/mol
LogP6.61
Rot. Bonds12

About ethyl 2-[2-[2,4,6-tris(acetyloxymethyl)-3,5-bis[2-(2-ethoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate

ethyl 2-[2-[2,4,6-tris(acetyloxymethyl)-3,5-bis[2-(2-ethoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate (PubChem CID 5232762) has the molecular formula C48H42O12 and a molecular weight of 810.85 g/mol. Its IUPAC name is ethyl 2-[2-[2,4,6-tris(acetyloxymethyl)-3,5-bis[2-(2-ethoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate.

Molecular Properties

Compound Nameethyl 2-[2-[2,4,6-tris(acetyloxymethyl)-3,5-bis[2-(2-ethoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate
PubChem CID5232762
Molecular FormulaC48H42O12
Molecular Weight810.85 g/mol
Exact Mass810.27
IUPAC Nameethyl 2-[2-[2,4,6-tris(acetyloxymethyl)-3,5-bis[2-(2-ethoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate
SMILESCCOC(=O)c1ccccc1C#Cc1c(COC(C)=O)c(C#Cc2ccccc2C(=O)OCC)c(COC(C)=O)c(C#Cc2ccccc2C(=O)OCC)c1COC(C)=O
InChIInChI=1S/C48H42O12/c1-7-55-46(52)37-19-13-10-16-34(37)22-25-40-43(28-58-31(4)49)41(26-23-35-17-11-14-20-38(35)47(53)56-8-2)45(30-60-33(6)51)42(44(40)29-59-32(5)50)27-24-36-18-12-15-21-39(36)48(54)57-9-3/h10-21H,7-9,28-30H2,1-6H3
InChIKeyHJQDBCVTMAPZTR-UHFFFAOYSA-N
XLogP6.61
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500810.85
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-[2,4,6-tris(acetyloxymethyl)-3,5-bis[2-(2-ethoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate with MolForge

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Related Compounds

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Tridecyl Trimellitate
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CID 75973
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CID 12383728
(1R)-(+)-1-Phenyl-1,2-ethandiyl-bis(4-(trans-4-pentylcyclohe xyl)-benzoat)
CID 57719999

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2,4,6-tris(acetyloxymethyl)-3,5-bis[2-(2-ethoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate?
The IUPAC name of ethyl 2-[2-[2,4,6-tris(acetyloxymethyl)-3,5-bis[2-(2-ethoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate (CID 5232762) is ethyl 2-[2-[2,4,6-tris(acetyloxymethyl)-3,5-bis[2-(2-ethoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate.
What is the SMILES notation for ethyl 2-[2-[2,4,6-tris(acetyloxymethyl)-3,5-bis[2-(2-ethoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate?
The canonical SMILES for ethyl 2-[2-[2,4,6-tris(acetyloxymethyl)-3,5-bis[2-(2-ethoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate is CCOC(=O)c1ccccc1C#Cc1c(COC(C)=O)c(C#Cc2ccccc2C(=O)OCC)c(COC(C)=O)c(C#Cc2ccccc2C(=O)OCC)c1COC(C)=O.
What is the InChIKey of ethyl 2-[2-[2,4,6-tris(acetyloxymethyl)-3,5-bis[2-(2-ethoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate?
The InChIKey is HJQDBCVTMAPZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H42O12/c1-7-55-46(52)37-19-13-10-16-34(37)22-25-40-43(28-58-31(4)49)41(26-23-35-17-11-14-20-38(35)47(53)56-8-2)45(30-60-33(6)51)42(44(40)29-59-32(5)50)27-24-36-18-12-15-21-39(36)48(54)57-9-3/h10-21H,7-9,28-30H2,1-6H3.
What are the key properties of ethyl 2-[2-[2,4,6-tris(acetyloxymethyl)-3,5-bis[2-(2-ethoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate?
ethyl 2-[2-[2,4,6-tris(acetyloxymethyl)-3,5-bis[2-(2-ethoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate has a molecular weight of 810.85 g/mol, XLogP of 6.61, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2,4,6-tris(acetyloxymethyl)-3,5-bis[2-(2-ethoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate is sourced from PubChem (CID 5232762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).