2-[1-[2,6-ditert-butyl-4-[2-[3,5-ditert-butyl-4-[1-(oxiran-2-yl)propoxy]phenyl]propan-2-yl]phenoxy]propyl]oxirane

C41H64O4 — CID 87442484

IUPAC2-[1-[2,6-ditert-butyl-4-[2-[3,5-ditert-butyl-4-[1-(oxiran-2-yl)propoxy]phenyl]propan-2-yl]phenoxy]propyl]oxirane
SMILESCCC(Oc1c(C(C)(C)C)cc(C(C)(C)c2cc(C(C)(C)C)c(OC(CC)C3CO3)c(C(C)(C)C)c2)cc1C(C)(C)C)C1CO1
InChIInChI=1S/C41H64O4/c1-17-31(33-23-42-33)44-35-27(37(3,4)5)19-25(20-28(35)38(6,7)8)41(15,16)26-21-29(39(9,10)11)36(30(22-26)40(12,13)14)45-32(18-2)34-24-43-34/h19-22,31-34H,17-18,23-24H2,1-16H3
InChIKeyPRFDUQJFAKVNHX-UHFFFAOYSA-N
MW620.96 g/mol
LogP10.31
Rot. Bonds10

About 2-[1-[2,6-ditert-butyl-4-[2-[3,5-ditert-butyl-4-[1-(oxiran-2-yl)propoxy]phenyl]propan-2-yl]phenoxy]propyl]oxirane

2-[1-[2,6-ditert-butyl-4-[2-[3,5-ditert-butyl-4-[1-(oxiran-2-yl)propoxy]phenyl]propan-2-yl]phenoxy]propyl]oxirane (PubChem CID 87442484) has the molecular formula C41H64O4 and a molecular weight of 620.96 g/mol. Its IUPAC name is 2-[1-[2,6-ditert-butyl-4-[2-[3,5-ditert-butyl-4-[1-(oxiran-2-yl)propoxy]phenyl]propan-2-yl]phenoxy]propyl]oxirane.

Molecular Properties

Compound Name2-[1-[2,6-ditert-butyl-4-[2-[3,5-ditert-butyl-4-[1-(oxiran-2-yl)propoxy]phenyl]propan-2-yl]phenoxy]propyl]oxirane
PubChem CID87442484
Molecular FormulaC41H64O4
Molecular Weight620.96 g/mol
Exact Mass620.48
IUPAC Name2-[1-[2,6-ditert-butyl-4-[2-[3,5-ditert-butyl-4-[1-(oxiran-2-yl)propoxy]phenyl]propan-2-yl]phenoxy]propyl]oxirane
SMILESCCC(Oc1c(C(C)(C)C)cc(C(C)(C)c2cc(C(C)(C)C)c(OC(CC)C3CO3)c(C(C)(C)C)c2)cc1C(C)(C)C)C1CO1
InChIInChI=1S/C41H64O4/c1-17-31(33-23-42-33)44-35-27(37(3,4)5)19-25(20-28(35)38(6,7)8)41(15,16)26-21-29(39(9,10)11)36(30(22-26)40(12,13)14)45-32(18-2)34-24-43-34/h19-22,31-34H,17-18,23-24H2,1-16H3
InChIKeyPRFDUQJFAKVNHX-UHFFFAOYSA-N
XLogP10.31
TPSA43.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.96
LogP ≤ 510.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2,6-ditert-butyl-4-[2-[3,5-ditert-butyl-4-[1-(oxiran-2-yl)propoxy]phenyl]propan-2-yl]phenoxy]propyl]oxirane?
The IUPAC name of 2-[1-[2,6-ditert-butyl-4-[2-[3,5-ditert-butyl-4-[1-(oxiran-2-yl)propoxy]phenyl]propan-2-yl]phenoxy]propyl]oxirane (CID 87442484) is 2-[1-[2,6-ditert-butyl-4-[2-[3,5-ditert-butyl-4-[1-(oxiran-2-yl)propoxy]phenyl]propan-2-yl]phenoxy]propyl]oxirane.
What is the SMILES notation for 2-[1-[2,6-ditert-butyl-4-[2-[3,5-ditert-butyl-4-[1-(oxiran-2-yl)propoxy]phenyl]propan-2-yl]phenoxy]propyl]oxirane?
The canonical SMILES for 2-[1-[2,6-ditert-butyl-4-[2-[3,5-ditert-butyl-4-[1-(oxiran-2-yl)propoxy]phenyl]propan-2-yl]phenoxy]propyl]oxirane is CCC(Oc1c(C(C)(C)C)cc(C(C)(C)c2cc(C(C)(C)C)c(OC(CC)C3CO3)c(C(C)(C)C)c2)cc1C(C)(C)C)C1CO1.
What is the InChIKey of 2-[1-[2,6-ditert-butyl-4-[2-[3,5-ditert-butyl-4-[1-(oxiran-2-yl)propoxy]phenyl]propan-2-yl]phenoxy]propyl]oxirane?
The InChIKey is PRFDUQJFAKVNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H64O4/c1-17-31(33-23-42-33)44-35-27(37(3,4)5)19-25(20-28(35)38(6,7)8)41(15,16)26-21-29(39(9,10)11)36(30(22-26)40(12,13)14)45-32(18-2)34-24-43-34/h19-22,31-34H,17-18,23-24H2,1-16H3.
What are the key properties of 2-[1-[2,6-ditert-butyl-4-[2-[3,5-ditert-butyl-4-[1-(oxiran-2-yl)propoxy]phenyl]propan-2-yl]phenoxy]propyl]oxirane?
2-[1-[2,6-ditert-butyl-4-[2-[3,5-ditert-butyl-4-[1-(oxiran-2-yl)propoxy]phenyl]propan-2-yl]phenoxy]propyl]oxirane has a molecular weight of 620.96 g/mol, XLogP of 10.31, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2,6-ditert-butyl-4-[2-[3,5-ditert-butyl-4-[1-(oxiran-2-yl)propoxy]phenyl]propan-2-yl]phenoxy]propyl]oxirane is sourced from PubChem (CID 87442484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).