[2-[3-[3,5-ditert-butyl-4-(3-methylpentan-3-yloxy)phenyl]propanoyloxy]hydrazinyl] 3-[3,5-ditert-butyl-4-(3-methylpentan-3-yloxy)phenyl]propanoate

C46H76N2O6 — CID 155020748

IUPAC[2-[3-[3,5-ditert-butyl-4-(3-methylpentan-3-yloxy)phenyl]propanoyloxy]hydrazinyl] 3-[3,5-ditert-butyl-4-(3-methylpentan-3-yloxy)phenyl]propanoate
SMILESCCC(C)(CC)Oc1c(C(C)(C)C)cc(CCC(=O)ONNOC(=O)CCc2cc(C(C)(C)C)c(OC(C)(CC)CC)c(C(C)(C)C)c2)cc1C(C)(C)C
InChIInChI=1S/C46H76N2O6/c1-19-45(17,20-2)51-39-33(41(5,6)7)27-31(28-34(39)42(8,9)10)23-25-37(49)53-47-48-54-38(50)26-24-32-29-35(43(11,12)13)40(36(30-32)44(14,15)16)52-46(18,21-3)22-4/h27-30,47-48H,19-26H2,1-18H3
InChIKeyPKQZIDPXRBGROO-UHFFFAOYSA-N
MW753.12 g/mol
LogP11.37
Rot. Bonds17

About [2-[3-[3,5-ditert-butyl-4-(3-methylpentan-3-yloxy)phenyl]propanoyloxy]hydrazinyl] 3-[3,5-ditert-butyl-4-(3-methylpentan-3-yloxy)phenyl]propanoate

[2-[3-[3,5-ditert-butyl-4-(3-methylpentan-3-yloxy)phenyl]propanoyloxy]hydrazinyl] 3-[3,5-ditert-butyl-4-(3-methylpentan-3-yloxy)phenyl]propanoate (PubChem CID 155020748) has the molecular formula C46H76N2O6 and a molecular weight of 753.12 g/mol. Its IUPAC name is [2-[3-[3,5-ditert-butyl-4-(3-methylpentan-3-yloxy)phenyl]propanoyloxy]hydrazinyl] 3-[3,5-ditert-butyl-4-(3-methylpentan-3-yloxy)phenyl]propanoate.

Molecular Properties

Compound Name[2-[3-[3,5-ditert-butyl-4-(3-methylpentan-3-yloxy)phenyl]propanoyloxy]hydrazinyl] 3-[3,5-ditert-butyl-4-(3-methylpentan-3-yloxy)phenyl]propanoate
PubChem CID155020748
Molecular FormulaC46H76N2O6
Molecular Weight753.12 g/mol
Exact Mass752.57
IUPAC Name[2-[3-[3,5-ditert-butyl-4-(3-methylpentan-3-yloxy)phenyl]propanoyloxy]hydrazinyl] 3-[3,5-ditert-butyl-4-(3-methylpentan-3-yloxy)phenyl]propanoate
SMILESCCC(C)(CC)Oc1c(C(C)(C)C)cc(CCC(=O)ONNOC(=O)CCc2cc(C(C)(C)C)c(OC(C)(CC)CC)c(C(C)(C)C)c2)cc1C(C)(C)C
InChIInChI=1S/C46H76N2O6/c1-19-45(17,20-2)51-39-33(41(5,6)7)27-31(28-34(39)42(8,9)10)23-25-37(49)53-47-48-54-38(50)26-24-32-29-35(43(11,12)13)40(36(30-32)44(14,15)16)52-46(18,21-3)22-4/h27-30,47-48H,19-26H2,1-18H3
InChIKeyPKQZIDPXRBGROO-UHFFFAOYSA-N
XLogP11.37
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.12
LogP ≤ 511.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[3-[3,5-ditert-butyl-4-(3-methylpentan-3-yloxy)phenyl]propanoyloxy]hydrazinyl] 3-[3,5-ditert-butyl-4-(3-methylpentan-3-yloxy)phenyl]propanoate?
The IUPAC name of [2-[3-[3,5-ditert-butyl-4-(3-methylpentan-3-yloxy)phenyl]propanoyloxy]hydrazinyl] 3-[3,5-ditert-butyl-4-(3-methylpentan-3-yloxy)phenyl]propanoate (CID 155020748) is [2-[3-[3,5-ditert-butyl-4-(3-methylpentan-3-yloxy)phenyl]propanoyloxy]hydrazinyl] 3-[3,5-ditert-butyl-4-(3-methylpentan-3-yloxy)phenyl]propanoate.
What is the SMILES notation for [2-[3-[3,5-ditert-butyl-4-(3-methylpentan-3-yloxy)phenyl]propanoyloxy]hydrazinyl] 3-[3,5-ditert-butyl-4-(3-methylpentan-3-yloxy)phenyl]propanoate?
The canonical SMILES for [2-[3-[3,5-ditert-butyl-4-(3-methylpentan-3-yloxy)phenyl]propanoyloxy]hydrazinyl] 3-[3,5-ditert-butyl-4-(3-methylpentan-3-yloxy)phenyl]propanoate is CCC(C)(CC)Oc1c(C(C)(C)C)cc(CCC(=O)ONNOC(=O)CCc2cc(C(C)(C)C)c(OC(C)(CC)CC)c(C(C)(C)C)c2)cc1C(C)(C)C.
What is the InChIKey of [2-[3-[3,5-ditert-butyl-4-(3-methylpentan-3-yloxy)phenyl]propanoyloxy]hydrazinyl] 3-[3,5-ditert-butyl-4-(3-methylpentan-3-yloxy)phenyl]propanoate?
The InChIKey is PKQZIDPXRBGROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H76N2O6/c1-19-45(17,20-2)51-39-33(41(5,6)7)27-31(28-34(39)42(8,9)10)23-25-37(49)53-47-48-54-38(50)26-24-32-29-35(43(11,12)13)40(36(30-32)44(14,15)16)52-46(18,21-3)22-4/h27-30,47-48H,19-26H2,1-18H3.
What are the key properties of [2-[3-[3,5-ditert-butyl-4-(3-methylpentan-3-yloxy)phenyl]propanoyloxy]hydrazinyl] 3-[3,5-ditert-butyl-4-(3-methylpentan-3-yloxy)phenyl]propanoate?
[2-[3-[3,5-ditert-butyl-4-(3-methylpentan-3-yloxy)phenyl]propanoyloxy]hydrazinyl] 3-[3,5-ditert-butyl-4-(3-methylpentan-3-yloxy)phenyl]propanoate has a molecular weight of 753.12 g/mol, XLogP of 11.37, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[3,5-ditert-butyl-4-(3-methylpentan-3-yloxy)phenyl]propanoyloxy]hydrazinyl] 3-[3,5-ditert-butyl-4-(3-methylpentan-3-yloxy)phenyl]propanoate is sourced from PubChem (CID 155020748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).