2-[bis[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl]amino]ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate

C57H87NO9 — CID 3102000

IUPAC2-[bis[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl]amino]ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
SMILESCC(C)(C)c1cc(CCC(=O)OCCN(CCOC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CCOC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C57H87NO9/c1-52(2,3)40-31-37(32-41(49(40)62)53(4,5)6)19-22-46(59)65-28-25-58(26-29-66-47(60)23-20-38-33-42(54(7,8)9)50(63)43(34-38)55(10,11)12)27-30-67-48(61)24-21-39-35-44(56(13,14)15)51(64)45(36-39)57(16,17)18/h31-36,62-64H,19-30H2,1-18H3
InChIKeyKFWBRCKMYFFHPF-UHFFFAOYSA-N
MW930.32 g/mol
LogP11.72
Rot. Bonds18

About 2-[bis[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl]amino]ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate

2-[bis[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl]amino]ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate (PubChem CID 3102000) has the molecular formula C57H87NO9 and a molecular weight of 930.32 g/mol. Its IUPAC name is 2-[bis[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl]amino]ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Name2-[bis[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl]amino]ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
PubChem CID3102000
Molecular FormulaC57H87NO9
Molecular Weight930.32 g/mol
Exact Mass929.64
IUPAC Name2-[bis[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl]amino]ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
SMILESCC(C)(C)c1cc(CCC(=O)OCCN(CCOC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CCOC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C57H87NO9/c1-52(2,3)40-31-37(32-41(49(40)62)53(4,5)6)19-22-46(59)65-28-25-58(26-29-66-47(60)23-20-38-33-42(54(7,8)9)50(63)43(34-38)55(10,11)12)27-30-67-48(61)24-21-39-35-44(56(13,14)15)51(64)45(36-39)57(16,17)18/h31-36,62-64H,19-30H2,1-18H3
InChIKeyKFWBRCKMYFFHPF-UHFFFAOYSA-N
XLogP11.72
TPSA142.83 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500930.32
LogP ≤ 511.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[bis[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl]amino]ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The IUPAC name of 2-[bis[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl]amino]ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate (CID 3102000) is 2-[bis[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl]amino]ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate.
What is the SMILES notation for 2-[bis[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl]amino]ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The canonical SMILES for 2-[bis[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl]amino]ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate is CC(C)(C)c1cc(CCC(=O)OCCN(CCOC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CCOC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2-[bis[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl]amino]ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The InChIKey is KFWBRCKMYFFHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H87NO9/c1-52(2,3)40-31-37(32-41(49(40)62)53(4,5)6)19-22-46(59)65-28-25-58(26-29-66-47(60)23-20-38-33-42(54(7,8)9)50(63)43(34-38)55(10,11)12)27-30-67-48(61)24-21-39-35-44(56(13,14)15)51(64)45(36-39)57(16,17)18/h31-36,62-64H,19-30H2,1-18H3.
What are the key properties of 2-[bis[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl]amino]ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
2-[bis[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl]amino]ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate has a molecular weight of 930.32 g/mol, XLogP of 11.72, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethyl]amino]ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate is sourced from PubChem (CID 3102000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).