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

C77H112N4O12 — CID 87863503

IUPAC[[5-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxyimino]-3,3-bis[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxyimino]ethyl]pentylidene]amino] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
SMILESCC(C)(C)c1cc(CCC(=O)ON=CCC(CC=NOC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)(CC=NOC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CC=NOC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C77H112N4O12/c1-69(2,3)53-41-49(42-54(65(53)86)70(4,5)6)25-29-61(82)90-78-37-33-77(34-38-79-91-62(83)30-26-50-43-55(71(7,8)9)66(87)56(44-50)72(10,11)12,35-39-80-92-63(84)31-27-51-45-57(73(13,14)15)67(88)58(46-51)74(16,17)18)36-40-81-93-64(85)32-28-52-47-59(75(19,20)21)68(89)60(48-52)76(22,23)24/h37-48,86-89H,25-36H2,1-24H3
InChIKeyHCXPOEPRUHMFSS-UHFFFAOYSA-N
MW1285.76 g/mol
LogP17.38
Rot. Bonds24

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

[[5-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxyimino]-3,3-bis[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxyimino]ethyl]pentylidene]amino] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate (PubChem CID 87863503) has the molecular formula C77H112N4O12 and a molecular weight of 1285.76 g/mol. Its IUPAC name is [[5-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxyimino]-3,3-bis[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxyimino]ethyl]pentylidene]amino] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Name[[5-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxyimino]-3,3-bis[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxyimino]ethyl]pentylidene]amino] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
PubChem CID87863503
Molecular FormulaC77H112N4O12
Molecular Weight1285.76 g/mol
Exact Mass1284.83
IUPAC Name[[5-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxyimino]-3,3-bis[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxyimino]ethyl]pentylidene]amino] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
SMILESCC(C)(C)c1cc(CCC(=O)ON=CCC(CC=NOC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)(CC=NOC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CC=NOC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C77H112N4O12/c1-69(2,3)53-41-49(42-54(65(53)86)70(4,5)6)25-29-61(82)90-78-37-33-77(34-38-79-91-62(83)30-26-50-43-55(71(7,8)9)66(87)56(44-50)72(10,11)12,35-39-80-92-63(84)31-27-51-45-57(73(13,14)15)67(88)58(46-51)74(16,17)18)36-40-81-93-64(85)32-28-52-47-59(75(19,20)21)68(89)60(48-52)76(22,23)24/h37-48,86-89H,25-36H2,1-24H3
InChIKeyHCXPOEPRUHMFSS-UHFFFAOYSA-N
XLogP17.38
TPSA235.56 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001285.76
LogP ≤ 517.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[5-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxyimino]-3,3-bis[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxyimino]ethyl]pentylidene]amino] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate with MolForge

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Related Compounds

[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]-2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]propyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;methane
CID 161430473
bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl] oxalate
CID 175496216
ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 159165409
[5-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylperoxy]-2,5-dimethylhex-3-yn-2-yl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propaneperoxoate
CID 22408787
[7-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-5-oxoheptyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 59264304
ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phosphane
CID 175291494
methyl 3-(3-tert-butyl-4-hydroxy-5-nitrosophenyl)propanoate
CID 176898072
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 3810668
phenyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 139663069
[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-[3-(4-hydroxyphenyl)propanoyloxy]-2-[3-(4-hydroxyphenyl)propanoyloxymethyl]propyl] 3-(4-hydroxyphenyl)propanoate
CID 140565721
2-phenylethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 19379177
1,5-dioxopentan-3-yl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 58798051

Frequently Asked Questions

What is the IUPAC name of [[5-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxyimino]-3,3-bis[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxyimino]ethyl]pentylidene]amino] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The IUPAC name of [[5-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxyimino]-3,3-bis[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxyimino]ethyl]pentylidene]amino] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate (CID 87863503) is [[5-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxyimino]-3,3-bis[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxyimino]ethyl]pentylidene]amino] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate.
What is the SMILES notation for [[5-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxyimino]-3,3-bis[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxyimino]ethyl]pentylidene]amino] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The canonical SMILES for [[5-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxyimino]-3,3-bis[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxyimino]ethyl]pentylidene]amino] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate is CC(C)(C)c1cc(CCC(=O)ON=CCC(CC=NOC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)(CC=NOC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CC=NOC(=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 [[5-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxyimino]-3,3-bis[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxyimino]ethyl]pentylidene]amino] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The InChIKey is HCXPOEPRUHMFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H112N4O12/c1-69(2,3)53-41-49(42-54(65(53)86)70(4,5)6)25-29-61(82)90-78-37-33-77(34-38-79-91-62(83)30-26-50-43-55(71(7,8)9)66(87)56(44-50)72(10,11)12,35-39-80-92-63(84)31-27-51-45-57(73(13,14)15)67(88)58(46-51)74(16,17)18)36-40-81-93-64(85)32-28-52-47-59(75(19,20)21)68(89)60(48-52)76(22,23)24/h37-48,86-89H,25-36H2,1-24H3.
What are the key properties of [[5-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxyimino]-3,3-bis[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxyimino]ethyl]pentylidene]amino] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
[[5-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxyimino]-3,3-bis[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxyimino]ethyl]pentylidene]amino] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate has a molecular weight of 1285.76 g/mol, XLogP of 17.38, 24 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxyimino]-3,3-bis[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxyimino]ethyl]pentylidene]amino] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate is sourced from PubChem (CID 87863503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).