2-[3,5-bis[2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate

C51H69N3O12 — CID 14274831

IUPAC2-[3,5-bis[2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
SMILESCc1cc(CCC(=O)OCCn2c(=O)n(CCOC(=O)CCc3cc(C)c(O)c(C(C)(C)C)c3)c(=O)n(CCOC(=O)CCc3cc(C)c(O)c(C(C)(C)C)c3)c2=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C51H69N3O12/c1-31-25-34(28-37(43(31)58)49(4,5)6)13-16-40(55)64-22-19-52-46(61)53(20-23-65-41(56)17-14-35-26-32(2)44(59)38(29-35)50(7,8)9)48(63)54(47(52)62)21-24-66-42(57)18-15-36-27-33(3)45(60)39(30-36)51(10,11)12/h25-30,58-60H,13-24H2,1-12H3
InChIKeyBBRFYTKXXGZJDT-UHFFFAOYSA-N
MW916.12 g/mol
LogP6.63
Rot. Bonds18

About 2-[3,5-bis[2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate

2-[3,5-bis[2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate (PubChem CID 14274831) has the molecular formula C51H69N3O12 and a molecular weight of 916.12 g/mol. Its IUPAC name is 2-[3,5-bis[2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate.

Molecular Properties

Compound Name2-[3,5-bis[2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
PubChem CID14274831
Molecular FormulaC51H69N3O12
Molecular Weight916.12 g/mol
Exact Mass915.49
IUPAC Name2-[3,5-bis[2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
SMILESCc1cc(CCC(=O)OCCn2c(=O)n(CCOC(=O)CCc3cc(C)c(O)c(C(C)(C)C)c3)c(=O)n(CCOC(=O)CCc3cc(C)c(O)c(C(C)(C)C)c3)c2=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C51H69N3O12/c1-31-25-34(28-37(43(31)58)49(4,5)6)13-16-40(55)64-22-19-52-46(61)53(20-23-65-41(56)17-14-35-26-32(2)44(59)38(29-35)50(7,8)9)48(63)54(47(52)62)21-24-66-42(57)18-15-36-27-33(3)45(60)39(30-36)51(10,11)12/h25-30,58-60H,13-24H2,1-12H3
InChIKeyBBRFYTKXXGZJDT-UHFFFAOYSA-N
XLogP6.63
TPSA205.59 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500916.12
LogP ≤ 56.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-[3,5-bis[2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis[2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate?
The IUPAC name of 2-[3,5-bis[2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate (CID 14274831) is 2-[3,5-bis[2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate.
What is the SMILES notation for 2-[3,5-bis[2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate?
The canonical SMILES for 2-[3,5-bis[2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate is Cc1cc(CCC(=O)OCCn2c(=O)n(CCOC(=O)CCc3cc(C)c(O)c(C(C)(C)C)c3)c(=O)n(CCOC(=O)CCc3cc(C)c(O)c(C(C)(C)C)c3)c2=O)cc(C(C)(C)C)c1O.
What is the InChIKey of 2-[3,5-bis[2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate?
The InChIKey is BBRFYTKXXGZJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H69N3O12/c1-31-25-34(28-37(43(31)58)49(4,5)6)13-16-40(55)64-22-19-52-46(61)53(20-23-65-41(56)17-14-35-26-32(2)44(59)38(29-35)50(7,8)9)48(63)54(47(52)62)21-24-66-42(57)18-15-36-27-33(3)45(60)39(30-36)51(10,11)12/h25-30,58-60H,13-24H2,1-12H3.
What are the key properties of 2-[3,5-bis[2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate?
2-[3,5-bis[2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate has a molecular weight of 916.12 g/mol, XLogP of 6.63, 18 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis[2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate is sourced from PubChem (CID 14274831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).