2-[1-[4-[2-[3,5-dimethyl-4-[1-(oxiran-2-ylmethoxy)ethoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]ethoxymethyl]oxirane

C29H40O6 — CID 87443315

IUPAC2-[1-[4-[2-[3,5-dimethyl-4-[1-(oxiran-2-ylmethoxy)ethoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]ethoxymethyl]oxirane
SMILESCc1cc(C(C)(C)c2cc(C)c(OC(C)OCC3CO3)c(C)c2)cc(C)c1OC(C)OCC1CO1
InChIInChI=1S/C29H40O6/c1-17-9-23(10-18(2)27(17)34-21(5)30-13-25-15-32-25)29(7,8)24-11-19(3)28(20(4)12-24)35-22(6)31-14-26-16-33-26/h9-12,21-22,25-26H,13-16H2,1-8H3
InChIKeyCFTCSRNXIYHMNG-UHFFFAOYSA-N
MW484.63 g/mol
LogP5.53
Rot. Bonds12

About 2-[1-[4-[2-[3,5-dimethyl-4-[1-(oxiran-2-ylmethoxy)ethoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]ethoxymethyl]oxirane

2-[1-[4-[2-[3,5-dimethyl-4-[1-(oxiran-2-ylmethoxy)ethoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]ethoxymethyl]oxirane (PubChem CID 87443315) has the molecular formula C29H40O6 and a molecular weight of 484.63 g/mol. Its IUPAC name is 2-[1-[4-[2-[3,5-dimethyl-4-[1-(oxiran-2-ylmethoxy)ethoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]ethoxymethyl]oxirane.

Molecular Properties

Compound Name2-[1-[4-[2-[3,5-dimethyl-4-[1-(oxiran-2-ylmethoxy)ethoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]ethoxymethyl]oxirane
PubChem CID87443315
Molecular FormulaC29H40O6
Molecular Weight484.63 g/mol
Exact Mass484.28
IUPAC Name2-[1-[4-[2-[3,5-dimethyl-4-[1-(oxiran-2-ylmethoxy)ethoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]ethoxymethyl]oxirane
SMILESCc1cc(C(C)(C)c2cc(C)c(OC(C)OCC3CO3)c(C)c2)cc(C)c1OC(C)OCC1CO1
InChIInChI=1S/C29H40O6/c1-17-9-23(10-18(2)27(17)34-21(5)30-13-25-15-32-25)29(7,8)24-11-19(3)28(20(4)12-24)35-22(6)31-14-26-16-33-26/h9-12,21-22,25-26H,13-16H2,1-8H3
InChIKeyCFTCSRNXIYHMNG-UHFFFAOYSA-N
XLogP5.53
TPSA61.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.63
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[2-[3,5-dimethyl-4-[1-(oxiran-2-ylmethoxy)ethoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]ethoxymethyl]oxirane?
The IUPAC name of 2-[1-[4-[2-[3,5-dimethyl-4-[1-(oxiran-2-ylmethoxy)ethoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]ethoxymethyl]oxirane (CID 87443315) is 2-[1-[4-[2-[3,5-dimethyl-4-[1-(oxiran-2-ylmethoxy)ethoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]ethoxymethyl]oxirane.
What is the SMILES notation for 2-[1-[4-[2-[3,5-dimethyl-4-[1-(oxiran-2-ylmethoxy)ethoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]ethoxymethyl]oxirane?
The canonical SMILES for 2-[1-[4-[2-[3,5-dimethyl-4-[1-(oxiran-2-ylmethoxy)ethoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]ethoxymethyl]oxirane is Cc1cc(C(C)(C)c2cc(C)c(OC(C)OCC3CO3)c(C)c2)cc(C)c1OC(C)OCC1CO1.
What is the InChIKey of 2-[1-[4-[2-[3,5-dimethyl-4-[1-(oxiran-2-ylmethoxy)ethoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]ethoxymethyl]oxirane?
The InChIKey is CFTCSRNXIYHMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O6/c1-17-9-23(10-18(2)27(17)34-21(5)30-13-25-15-32-25)29(7,8)24-11-19(3)28(20(4)12-24)35-22(6)31-14-26-16-33-26/h9-12,21-22,25-26H,13-16H2,1-8H3.
What are the key properties of 2-[1-[4-[2-[3,5-dimethyl-4-[1-(oxiran-2-ylmethoxy)ethoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]ethoxymethyl]oxirane?
2-[1-[4-[2-[3,5-dimethyl-4-[1-(oxiran-2-ylmethoxy)ethoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]ethoxymethyl]oxirane has a molecular weight of 484.63 g/mol, XLogP of 5.53, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[2-[3,5-dimethyl-4-[1-(oxiran-2-ylmethoxy)ethoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]ethoxymethyl]oxirane is sourced from PubChem (CID 87443315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).