3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]propanehydrazonate

C34H51N2O4- — CID 102150399

IUPAC3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]propanehydrazonate
SMILESCC(C)(C)c1cc(CCC(=O)NN=C([O-])CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C34H52N2O4/c1-31(2,3)23-17-21(18-24(29(23)39)32(4,5)6)13-15-27(37)35-36-28(38)16-14-22-19-25(33(7,8)9)30(40)26(20-22)34(10,11)12/h17-20,39-40H,13-16H2,1-12H3,(H,35,37)(H,36,38)/p-1
InChIKeyHCILJBJJZALOAL-UHFFFAOYSA-M
MW551.79 g/mol
LogP6.64
Rot. Bonds7

About 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]propanehydrazonate

3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]propanehydrazonate (PubChem CID 102150399) has the molecular formula C34H51N2O4- and a molecular weight of 551.79 g/mol. Its IUPAC name is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]propanehydrazonate.

Molecular Properties

Compound Name3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]propanehydrazonate
PubChem CID102150399
Molecular FormulaC34H51N2O4-
Molecular Weight551.79 g/mol
Exact Mass551.39
IUPAC Name3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]propanehydrazonate
SMILESCC(C)(C)c1cc(CCC(=O)NN=C([O-])CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C34H52N2O4/c1-31(2,3)23-17-21(18-24(29(23)39)32(4,5)6)13-15-27(37)35-36-28(38)16-14-22-19-25(33(7,8)9)30(40)26(20-22)34(10,11)12/h17-20,39-40H,13-16H2,1-12H3,(H,35,37)(H,36,38)/p-1
InChIKeyHCILJBJJZALOAL-UHFFFAOYSA-M
XLogP6.64
TPSA104.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.79
LogP ≤ 56.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 3810668
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-methylpropanamide;propane
CID 142558013
N'-acetyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)propanehydrazide
CID 741717
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]phenyl]propanamide
CID 18941460
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[8-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]octyl]propanamide
CID 23337168
3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-N'-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]propanehydrazide
CID 20728649
2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]propanoic acid
CID 175098384
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[1,1,2,2,3,3,4,4,5,5,6,6-dodecadeuterio-6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]hexyl]propanamide
CID 169433654
2-N'-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]-1-N'-methylethanedihydrazide
CID 145389700
methyl 3-(3-tert-butyl-4-hydroxy-5-nitrosophenyl)propanoate
CID 176898072
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[(4-hydroxyphenyl)methyl]propanamide
CID 118527259
tris(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);ethene
CID 159818911

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]propanehydrazonate?
The IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]propanehydrazonate (CID 102150399) is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]propanehydrazonate.
What is the SMILES notation for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]propanehydrazonate?
The canonical SMILES for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]propanehydrazonate is CC(C)(C)c1cc(CCC(=O)NN=C([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 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]propanehydrazonate?
The InChIKey is HCILJBJJZALOAL-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H52N2O4/c1-31(2,3)23-17-21(18-24(29(23)39)32(4,5)6)13-15-27(37)35-36-28(38)16-14-22-19-25(33(7,8)9)30(40)26(20-22)34(10,11)12/h17-20,39-40H,13-16H2,1-12H3,(H,35,37)(H,36,38)/p-1.
What are the key properties of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]propanehydrazonate?
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]propanehydrazonate has a molecular weight of 551.79 g/mol, XLogP of 6.64, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]propanehydrazonate is sourced from PubChem (CID 102150399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).