1,3,5-tris[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethyl]-1,3,5-triazinane-2,4,6-trione

C72H81N3O18 — CID 87667312

IUPAC1,3,5-tris[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethyl]-1,3,5-triazinane-2,4,6-trione
SMILESCC(C)(O)C(=O)c1ccc(C(OCCn2c(=O)n(CCOC(c3ccc(C(=O)C(C)(C)O)cc3)c3ccc(C(=O)C(C)(C)O)cc3)c(=O)n(CCOC(c3ccc(C(=O)C(C)(C)O)cc3)c3ccc(C(=O)C(C)(C)O)cc3)c2=O)c2ccc(C(=O)C(C)(C)O)cc2)cc1
InChIInChI=1S/C72H81N3O18/c1-67(2,85)58(76)49-25-13-43(14-26-49)55(44-15-27-50(28-16-44)59(77)68(3,4)86)91-40-37-73-64(82)74(38-41-92-56(45-17-29-51(30-18-45)60(78)69(5,6)87)46-19-31-52(32-20-46)61(79)70(7,8)88)66(84)75(65(73)83)39-42-93-57(47-21-33-53(34-22-47)62(80)71(9,10)89)48-23-35-54(36-24-48)63(81)72(11,12)90/h13-36,55-57,85-90H,37-42H2,1-12H3
InChIKeyYGQSKYYEFPYTNQ-UHFFFAOYSA-N
MW1276.44 g/mol
LogP7.31
Rot. Bonds30

About 1,3,5-tris[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethyl]-1,3,5-triazinane-2,4,6-trione

1,3,5-tris[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethyl]-1,3,5-triazinane-2,4,6-trione (PubChem CID 87667312) has the molecular formula C72H81N3O18 and a molecular weight of 1276.44 g/mol. Its IUPAC name is 1,3,5-tris[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethyl]-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3,5-tris[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethyl]-1,3,5-triazinane-2,4,6-trione
PubChem CID87667312
Molecular FormulaC72H81N3O18
Molecular Weight1276.44 g/mol
Exact Mass1275.55
IUPAC Name1,3,5-tris[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethyl]-1,3,5-triazinane-2,4,6-trione
SMILESCC(C)(O)C(=O)c1ccc(C(OCCn2c(=O)n(CCOC(c3ccc(C(=O)C(C)(C)O)cc3)c3ccc(C(=O)C(C)(C)O)cc3)c(=O)n(CCOC(c3ccc(C(=O)C(C)(C)O)cc3)c3ccc(C(=O)C(C)(C)O)cc3)c2=O)c2ccc(C(=O)C(C)(C)O)cc2)cc1
InChIInChI=1S/C72H81N3O18/c1-67(2,85)58(76)49-25-13-43(14-26-49)55(44-15-27-50(28-16-44)59(77)68(3,4)86)91-40-37-73-64(82)74(38-41-92-56(45-17-29-51(30-18-45)60(78)69(5,6)87)46-19-31-52(32-20-46)61(79)70(7,8)88)66(84)75(65(73)83)39-42-93-57(47-21-33-53(34-22-47)62(80)71(9,10)89)48-23-35-54(36-24-48)63(81)72(11,12)90/h13-36,55-57,85-90H,37-42H2,1-12H3
InChIKeyYGQSKYYEFPYTNQ-UHFFFAOYSA-N
XLogP7.31
TPSA317.49 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds30
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001276.44
LogP ≤ 57.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethyl]-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3,5-tris[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethyl]-1,3,5-triazinane-2,4,6-trione (CID 87667312) is 1,3,5-tris[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethyl]-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3,5-tris[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethyl]-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3,5-tris[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethyl]-1,3,5-triazinane-2,4,6-trione is CC(C)(O)C(=O)c1ccc(C(OCCn2c(=O)n(CCOC(c3ccc(C(=O)C(C)(C)O)cc3)c3ccc(C(=O)C(C)(C)O)cc3)c(=O)n(CCOC(c3ccc(C(=O)C(C)(C)O)cc3)c3ccc(C(=O)C(C)(C)O)cc3)c2=O)c2ccc(C(=O)C(C)(C)O)cc2)cc1.
What is the InChIKey of 1,3,5-tris[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethyl]-1,3,5-triazinane-2,4,6-trione?
The InChIKey is YGQSKYYEFPYTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H81N3O18/c1-67(2,85)58(76)49-25-13-43(14-26-49)55(44-15-27-50(28-16-44)59(77)68(3,4)86)91-40-37-73-64(82)74(38-41-92-56(45-17-29-51(30-18-45)60(78)69(5,6)87)46-19-31-52(32-20-46)61(79)70(7,8)88)66(84)75(65(73)83)39-42-93-57(47-21-33-53(34-22-47)62(80)71(9,10)89)48-23-35-54(36-24-48)63(81)72(11,12)90/h13-36,55-57,85-90H,37-42H2,1-12H3.
What are the key properties of 1,3,5-tris[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethyl]-1,3,5-triazinane-2,4,6-trione?
1,3,5-tris[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethyl]-1,3,5-triazinane-2,4,6-trione has a molecular weight of 1276.44 g/mol, XLogP of 7.31, 30 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethyl]-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 87667312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).