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

C27H36O4 — CID 87443039

IUPAC2-[1-[4-[2-[3,5-dimethyl-4-[1-(oxiran-2-yl)ethoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]ethyl]oxirane
SMILESCc1cc(C(C)(C)c2cc(C)c(OC(C)C3CO3)c(C)c2)cc(C)c1OC(C)C1CO1
InChIInChI=1S/C27H36O4/c1-15-9-21(10-16(2)25(15)30-19(5)23-13-28-23)27(7,8)22-11-17(3)26(18(4)12-22)31-20(6)24-14-29-24/h9-12,19-20,23-24H,13-14H2,1-8H3
InChIKeySZMWCVCKUPDPMK-UHFFFAOYSA-N
MW424.58 g/mol
LogP5.58
Rot. Bonds8

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

2-[1-[4-[2-[3,5-dimethyl-4-[1-(oxiran-2-yl)ethoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]ethyl]oxirane (PubChem CID 87443039) has the molecular formula C27H36O4 and a molecular weight of 424.58 g/mol. Its IUPAC name is 2-[1-[4-[2-[3,5-dimethyl-4-[1-(oxiran-2-yl)ethoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]ethyl]oxirane.

Molecular Properties

Compound Name2-[1-[4-[2-[3,5-dimethyl-4-[1-(oxiran-2-yl)ethoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]ethyl]oxirane
PubChem CID87443039
Molecular FormulaC27H36O4
Molecular Weight424.58 g/mol
Exact Mass424.26
IUPAC Name2-[1-[4-[2-[3,5-dimethyl-4-[1-(oxiran-2-yl)ethoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]ethyl]oxirane
SMILESCc1cc(C(C)(C)c2cc(C)c(OC(C)C3CO3)c(C)c2)cc(C)c1OC(C)C1CO1
InChIInChI=1S/C27H36O4/c1-15-9-21(10-16(2)25(15)30-19(5)23-13-28-23)27(7,8)22-11-17(3)26(18(4)12-22)31-20(6)24-14-29-24/h9-12,19-20,23-24H,13-14H2,1-8H3
InChIKeySZMWCVCKUPDPMK-UHFFFAOYSA-N
XLogP5.58
TPSA43.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.58
LogP ≤ 55.58
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-[4-[2-[3,5-dimethyl-4-[1-(oxiran-2-yl)ethoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]ethyl]oxirane?
The IUPAC name of 2-[1-[4-[2-[3,5-dimethyl-4-[1-(oxiran-2-yl)ethoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]ethyl]oxirane (CID 87443039) is 2-[1-[4-[2-[3,5-dimethyl-4-[1-(oxiran-2-yl)ethoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]ethyl]oxirane.
What is the SMILES notation for 2-[1-[4-[2-[3,5-dimethyl-4-[1-(oxiran-2-yl)ethoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]ethyl]oxirane?
The canonical SMILES for 2-[1-[4-[2-[3,5-dimethyl-4-[1-(oxiran-2-yl)ethoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]ethyl]oxirane is Cc1cc(C(C)(C)c2cc(C)c(OC(C)C3CO3)c(C)c2)cc(C)c1OC(C)C1CO1.
What is the InChIKey of 2-[1-[4-[2-[3,5-dimethyl-4-[1-(oxiran-2-yl)ethoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]ethyl]oxirane?
The InChIKey is SZMWCVCKUPDPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O4/c1-15-9-21(10-16(2)25(15)30-19(5)23-13-28-23)27(7,8)22-11-17(3)26(18(4)12-22)31-20(6)24-14-29-24/h9-12,19-20,23-24H,13-14H2,1-8H3.
What are the key properties of 2-[1-[4-[2-[3,5-dimethyl-4-[1-(oxiran-2-yl)ethoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]ethyl]oxirane?
2-[1-[4-[2-[3,5-dimethyl-4-[1-(oxiran-2-yl)ethoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]ethyl]oxirane has a molecular weight of 424.58 g/mol, XLogP of 5.58, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[2-[3,5-dimethyl-4-[1-(oxiran-2-yl)ethoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]ethyl]oxirane is sourced from PubChem (CID 87443039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).