2-[[4-[2-[3,5-diethyl-4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]-2,6-diethylphenoxy]methyl]oxirane

C29H40O4 — CID 87442552

IUPAC2-[[4-[2-[3,5-diethyl-4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]-2,6-diethylphenoxy]methyl]oxirane
SMILESCCc1cc(C(C)(C)c2cc(CC)c(OCC3CO3)c(CC)c2)cc(CC)c1OCC1CO1
InChIInChI=1S/C29H40O4/c1-7-19-11-23(12-20(8-2)27(19)32-17-25-15-30-25)29(5,6)24-13-21(9-3)28(22(10-4)14-24)33-18-26-16-31-26/h11-14,25-26H,7-10,15-18H2,1-6H3
InChIKeyDPMJBZMIXJVNKM-UHFFFAOYSA-N
MW452.64 g/mol
LogP5.82
Rot. Bonds12

About 2-[[4-[2-[3,5-diethyl-4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]-2,6-diethylphenoxy]methyl]oxirane

2-[[4-[2-[3,5-diethyl-4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]-2,6-diethylphenoxy]methyl]oxirane (PubChem CID 87442552) has the molecular formula C29H40O4 and a molecular weight of 452.64 g/mol. Its IUPAC name is 2-[[4-[2-[3,5-diethyl-4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]-2,6-diethylphenoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[4-[2-[3,5-diethyl-4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]-2,6-diethylphenoxy]methyl]oxirane
PubChem CID87442552
Molecular FormulaC29H40O4
Molecular Weight452.64 g/mol
Exact Mass452.29
IUPAC Name2-[[4-[2-[3,5-diethyl-4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]-2,6-diethylphenoxy]methyl]oxirane
SMILESCCc1cc(C(C)(C)c2cc(CC)c(OCC3CO3)c(CC)c2)cc(CC)c1OCC1CO1
InChIInChI=1S/C29H40O4/c1-7-19-11-23(12-20(8-2)27(19)32-17-25-15-30-25)29(5,6)24-13-21(9-3)28(22(10-4)14-24)33-18-26-16-31-26/h11-14,25-26H,7-10,15-18H2,1-6H3
InChIKeyDPMJBZMIXJVNKM-UHFFFAOYSA-N
XLogP5.82
TPSA43.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 55.82
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-[[4-[2-[3,5-diethyl-4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]-2,6-diethylphenoxy]methyl]oxirane?
The IUPAC name of 2-[[4-[2-[3,5-diethyl-4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]-2,6-diethylphenoxy]methyl]oxirane (CID 87442552) is 2-[[4-[2-[3,5-diethyl-4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]-2,6-diethylphenoxy]methyl]oxirane.
What is the SMILES notation for 2-[[4-[2-[3,5-diethyl-4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]-2,6-diethylphenoxy]methyl]oxirane?
The canonical SMILES for 2-[[4-[2-[3,5-diethyl-4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]-2,6-diethylphenoxy]methyl]oxirane is CCc1cc(C(C)(C)c2cc(CC)c(OCC3CO3)c(CC)c2)cc(CC)c1OCC1CO1.
What is the InChIKey of 2-[[4-[2-[3,5-diethyl-4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]-2,6-diethylphenoxy]methyl]oxirane?
The InChIKey is DPMJBZMIXJVNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O4/c1-7-19-11-23(12-20(8-2)27(19)32-17-25-15-30-25)29(5,6)24-13-21(9-3)28(22(10-4)14-24)33-18-26-16-31-26/h11-14,25-26H,7-10,15-18H2,1-6H3.
What are the key properties of 2-[[4-[2-[3,5-diethyl-4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]-2,6-diethylphenoxy]methyl]oxirane?
2-[[4-[2-[3,5-diethyl-4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]-2,6-diethylphenoxy]methyl]oxirane has a molecular weight of 452.64 g/mol, XLogP of 5.82, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[3,5-diethyl-4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]-2,6-diethylphenoxy]methyl]oxirane is sourced from PubChem (CID 87442552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).