2-[(3,4-didecoxybenzoyl)-[2-(3,4-didecoxybenzoyl)oxyethyl]amino]ethyl 3,4-didecoxybenzoate

C85H143NO11 — CID 102069172

IUPAC2-[(3,4-didecoxybenzoyl)-[2-(3,4-didecoxybenzoyl)oxyethyl]amino]ethyl 3,4-didecoxybenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)OCCN(CCOC(=O)c2ccc(OCCCCCCCCCC)c(OCCCCCCCCCC)c2)C(=O)c2ccc(OCCCCCCCCCC)c(OCCCCCCCCCC)c2)cc1OCCCCCCCCCC
InChIInChI=1S/C85H143NO11/c1-7-13-19-25-31-37-43-49-63-90-77-58-55-74(71-80(77)93-66-52-46-40-34-28-22-16-10-4)83(87)86(61-69-96-84(88)75-56-59-78(91-64-50-44-38-32-26-20-14-8-2)81(72-75)94-67-53-47-41-35-29-23-17-11-5)62-70-97-85(89)76-57-60-79(92-65-51-45-39-33-27-21-15-9-3)82(73-76)95-68-54-48-42-36-30-24-18-12-6/h55-60,71-73H,7-54,61-70H2,1-6H3
InChIKeyISTWNNJPDRKRHJ-UHFFFAOYSA-N
MW1355.07 g/mol
LogP24.96
Rot. Bonds69

About 2-[(3,4-didecoxybenzoyl)-[2-(3,4-didecoxybenzoyl)oxyethyl]amino]ethyl 3,4-didecoxybenzoate

2-[(3,4-didecoxybenzoyl)-[2-(3,4-didecoxybenzoyl)oxyethyl]amino]ethyl 3,4-didecoxybenzoate (PubChem CID 102069172) has the molecular formula C85H143NO11 and a molecular weight of 1355.07 g/mol. Its IUPAC name is 2-[(3,4-didecoxybenzoyl)-[2-(3,4-didecoxybenzoyl)oxyethyl]amino]ethyl 3,4-didecoxybenzoate.

Molecular Properties

Compound Name2-[(3,4-didecoxybenzoyl)-[2-(3,4-didecoxybenzoyl)oxyethyl]amino]ethyl 3,4-didecoxybenzoate
PubChem CID102069172
Molecular FormulaC85H143NO11
Molecular Weight1355.07 g/mol
Exact Mass1354.07
IUPAC Name2-[(3,4-didecoxybenzoyl)-[2-(3,4-didecoxybenzoyl)oxyethyl]amino]ethyl 3,4-didecoxybenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)OCCN(CCOC(=O)c2ccc(OCCCCCCCCCC)c(OCCCCCCCCCC)c2)C(=O)c2ccc(OCCCCCCCCCC)c(OCCCCCCCCCC)c2)cc1OCCCCCCCCCC
InChIInChI=1S/C85H143NO11/c1-7-13-19-25-31-37-43-49-63-90-77-58-55-74(71-80(77)93-66-52-46-40-34-28-22-16-10-4)83(87)86(61-69-96-84(88)75-56-59-78(91-64-50-44-38-32-26-20-14-8-2)81(72-75)94-67-53-47-41-35-29-23-17-11-5)62-70-97-85(89)76-57-60-79(92-65-51-45-39-33-27-21-15-9-3)82(73-76)95-68-54-48-42-36-30-24-18-12-6/h55-60,71-73H,7-54,61-70H2,1-6H3
InChIKeyISTWNNJPDRKRHJ-UHFFFAOYSA-N
XLogP24.96
TPSA128.29 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds69
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001355.07
LogP ≤ 524.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[(3,4-didecoxybenzoyl)-[2-(3,4-didecoxybenzoyl)oxyethyl]amino]ethyl 3,4-didecoxybenzoate with MolForge

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Related Compounds

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6-methoxyhexyl 3-methoxy-4-pentoxybenzoate
CID 90138665
6-methoxyhexyl 4-hexoxy-3-methoxybenzoate
CID 121336036
3,4-di(tridecoxy)benzoic acid
CID 66940296
6-hydroxyhexyl 3-methoxy-4-pentoxybenzoate
CID 126732916
1-(3,4-diheptoxyphenyl)ethanone
CID 23127596
1-[3,4-di(nonoxy)phenyl]ethanone
CID 23127426
bis[4-(3,4-didecoxybenzoyl)oxyphenyl] benzene-1,4-dicarboxylate
CID 102070228
2-amino-1-(3,4-dioctoxyphenyl)ethanone
CID 170860475
bis[12-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxydodecyl] benzene-1,3-dicarboxylate
CID 102419915

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-didecoxybenzoyl)-[2-(3,4-didecoxybenzoyl)oxyethyl]amino]ethyl 3,4-didecoxybenzoate?
The IUPAC name of 2-[(3,4-didecoxybenzoyl)-[2-(3,4-didecoxybenzoyl)oxyethyl]amino]ethyl 3,4-didecoxybenzoate (CID 102069172) is 2-[(3,4-didecoxybenzoyl)-[2-(3,4-didecoxybenzoyl)oxyethyl]amino]ethyl 3,4-didecoxybenzoate.
What is the SMILES notation for 2-[(3,4-didecoxybenzoyl)-[2-(3,4-didecoxybenzoyl)oxyethyl]amino]ethyl 3,4-didecoxybenzoate?
The canonical SMILES for 2-[(3,4-didecoxybenzoyl)-[2-(3,4-didecoxybenzoyl)oxyethyl]amino]ethyl 3,4-didecoxybenzoate is CCCCCCCCCCOc1ccc(C(=O)OCCN(CCOC(=O)c2ccc(OCCCCCCCCCC)c(OCCCCCCCCCC)c2)C(=O)c2ccc(OCCCCCCCCCC)c(OCCCCCCCCCC)c2)cc1OCCCCCCCCCC.
What is the InChIKey of 2-[(3,4-didecoxybenzoyl)-[2-(3,4-didecoxybenzoyl)oxyethyl]amino]ethyl 3,4-didecoxybenzoate?
The InChIKey is ISTWNNJPDRKRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H143NO11/c1-7-13-19-25-31-37-43-49-63-90-77-58-55-74(71-80(77)93-66-52-46-40-34-28-22-16-10-4)83(87)86(61-69-96-84(88)75-56-59-78(91-64-50-44-38-32-26-20-14-8-2)81(72-75)94-67-53-47-41-35-29-23-17-11-5)62-70-97-85(89)76-57-60-79(92-65-51-45-39-33-27-21-15-9-3)82(73-76)95-68-54-48-42-36-30-24-18-12-6/h55-60,71-73H,7-54,61-70H2,1-6H3.
What are the key properties of 2-[(3,4-didecoxybenzoyl)-[2-(3,4-didecoxybenzoyl)oxyethyl]amino]ethyl 3,4-didecoxybenzoate?
2-[(3,4-didecoxybenzoyl)-[2-(3,4-didecoxybenzoyl)oxyethyl]amino]ethyl 3,4-didecoxybenzoate has a molecular weight of 1355.07 g/mol, XLogP of 24.96, 69 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-didecoxybenzoyl)-[2-(3,4-didecoxybenzoyl)oxyethyl]amino]ethyl 3,4-didecoxybenzoate is sourced from PubChem (CID 102069172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).