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

C34H42O4 — CID 90250117

IUPAC2-[[4-[2-[4-[2-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]-2,6-dimethylphenoxy]methyl]oxirane
SMILESCc1cc(C(C)(C)c2ccc(C(C)(C)c3cc(C)c(OCC4CO4)c(C)c3)cc2)cc(C)c1OCC1CO1
InChIInChI=1S/C34H42O4/c1-21-13-27(14-22(2)31(21)37-19-29-17-35-29)33(5,6)25-9-11-26(12-10-25)34(7,8)28-15-23(3)32(24(4)16-28)38-20-30-18-36-30/h9-16,29-30H,17-20H2,1-8H3
InChIKeyCIFBLVDNGTXYJJ-UHFFFAOYSA-N
MW514.71 g/mol
LogP7.13
Rot. Bonds10

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

2-[[4-[2-[4-[2-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]-2,6-dimethylphenoxy]methyl]oxirane (PubChem CID 90250117) has the molecular formula C34H42O4 and a molecular weight of 514.71 g/mol. Its IUPAC name is 2-[[4-[2-[4-[2-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]-2,6-dimethylphenoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[4-[2-[4-[2-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]-2,6-dimethylphenoxy]methyl]oxirane
PubChem CID90250117
Molecular FormulaC34H42O4
Molecular Weight514.71 g/mol
Exact Mass514.31
IUPAC Name2-[[4-[2-[4-[2-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]-2,6-dimethylphenoxy]methyl]oxirane
SMILESCc1cc(C(C)(C)c2ccc(C(C)(C)c3cc(C)c(OCC4CO4)c(C)c3)cc2)cc(C)c1OCC1CO1
InChIInChI=1S/C34H42O4/c1-21-13-27(14-22(2)31(21)37-19-29-17-35-29)33(5,6)25-9-11-26(12-10-25)34(7,8)28-15-23(3)32(24(4)16-28)38-20-30-18-36-30/h9-16,29-30H,17-20H2,1-8H3
InChIKeyCIFBLVDNGTXYJJ-UHFFFAOYSA-N
XLogP7.13
TPSA43.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.71
LogP ≤ 57.13
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-[4-[2-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]-2,6-dimethylphenoxy]methyl]oxirane?
The IUPAC name of 2-[[4-[2-[4-[2-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]-2,6-dimethylphenoxy]methyl]oxirane (CID 90250117) is 2-[[4-[2-[4-[2-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]-2,6-dimethylphenoxy]methyl]oxirane.
What is the SMILES notation for 2-[[4-[2-[4-[2-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]-2,6-dimethylphenoxy]methyl]oxirane?
The canonical SMILES for 2-[[4-[2-[4-[2-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]-2,6-dimethylphenoxy]methyl]oxirane is Cc1cc(C(C)(C)c2ccc(C(C)(C)c3cc(C)c(OCC4CO4)c(C)c3)cc2)cc(C)c1OCC1CO1.
What is the InChIKey of 2-[[4-[2-[4-[2-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]-2,6-dimethylphenoxy]methyl]oxirane?
The InChIKey is CIFBLVDNGTXYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42O4/c1-21-13-27(14-22(2)31(21)37-19-29-17-35-29)33(5,6)25-9-11-26(12-10-25)34(7,8)28-15-23(3)32(24(4)16-28)38-20-30-18-36-30/h9-16,29-30H,17-20H2,1-8H3.
What are the key properties of 2-[[4-[2-[4-[2-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]-2,6-dimethylphenoxy]methyl]oxirane?
2-[[4-[2-[4-[2-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]-2,6-dimethylphenoxy]methyl]oxirane has a molecular weight of 514.71 g/mol, XLogP of 7.13, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[4-[2-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]-2,6-dimethylphenoxy]methyl]oxirane is sourced from PubChem (CID 90250117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).