2-[6-(4-phenylphenoxy)hexoxymethyl]oxirane

C21H26O3 — CID 100977910

IUPAC2-[6-(4-phenylphenoxy)hexoxymethyl]oxirane
SMILESc1ccc(-c2ccc(OCCCCCCOCC3CO3)cc2)cc1
InChIInChI=1S/C21H26O3/c1(6-14-22-16-21-17-24-21)2-7-15-23-20-12-10-19(11-13-20)18-8-4-3-5-9-18/h3-5,8-13,21H,1-2,6-7,14-17H2
InChIKeyONESISSBYKYVPO-UHFFFAOYSA-N
MW326.44 g/mol
LogP4.71
Rot. Bonds11

About 2-[6-(4-phenylphenoxy)hexoxymethyl]oxirane

2-[6-(4-phenylphenoxy)hexoxymethyl]oxirane (PubChem CID 100977910) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is 2-[6-(4-phenylphenoxy)hexoxymethyl]oxirane.

Molecular Properties

Compound Name2-[6-(4-phenylphenoxy)hexoxymethyl]oxirane
PubChem CID100977910
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name2-[6-(4-phenylphenoxy)hexoxymethyl]oxirane
SMILESc1ccc(-c2ccc(OCCCCCCOCC3CO3)cc2)cc1
InChIInChI=1S/C21H26O3/c1(6-14-22-16-21-17-24-21)2-7-15-23-20-12-10-19(11-13-20)18-8-4-3-5-9-18/h3-5,8-13,21H,1-2,6-7,14-17H2
InChIKeyONESISSBYKYVPO-UHFFFAOYSA-N
XLogP4.71
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[6-(4-phenylphenoxy)hexoxymethyl]oxirane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[4-[4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenoxy]ethoxymethyl]oxirane
CID 87441812
2-[12-(2-phenylphenoxy)dodecoxymethyl]oxirane
CID 175143054
2-[3-[4-[[4-[3-(oxiran-2-ylmethoxy)propoxy]phenyl]-diphenylmethyl]phenoxy]propoxymethyl]oxirane
CID 135321964
2-[4-[4-(4-isocyanophenyl)phenoxy]butoxymethyl]oxirane;2-[[4-(4-isocyanophenyl)phenoxy]methyl]oxirane
CID 161198739
2-[2-(2-phenoxyethoxy)ethoxymethyl]oxirane
CID 59687579
2-[6-[4-[4-[4-[6-(oxiran-2-yl)hexoxy]phenyl]phenyl]phenoxy]hexyl]oxirane
CID 87427426
2-[2-(oxiran-2-ylmethoxy)ethoxymethyl]oxirane;2-[[4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
CID 146313445
2-[18-(oxiran-2-ylmethoxy)octadecoxymethyl]oxirane
CID 172718038
1,1'-biphenyl;2-(phenoxymethyl)oxirane;propane
CID 90797707
1-[4-[4-(oxiran-2-ylmethoxy)butoxy]phenyl]-N-[4-[[4-[4-(oxiran-2-ylmethoxy)butoxy]phenyl]methylideneamino]phenyl]methanimine
CID 101226440
2-(4-trityloxybutoxymethyl)oxirane
CID 19992449
2-[2-[4-[4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]sulfanylphenoxy]ethoxymethyl]oxirane
CID 143216259

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-phenylphenoxy)hexoxymethyl]oxirane?
The IUPAC name of 2-[6-(4-phenylphenoxy)hexoxymethyl]oxirane (CID 100977910) is 2-[6-(4-phenylphenoxy)hexoxymethyl]oxirane.
What is the SMILES notation for 2-[6-(4-phenylphenoxy)hexoxymethyl]oxirane?
The canonical SMILES for 2-[6-(4-phenylphenoxy)hexoxymethyl]oxirane is c1ccc(-c2ccc(OCCCCCCOCC3CO3)cc2)cc1.
What is the InChIKey of 2-[6-(4-phenylphenoxy)hexoxymethyl]oxirane?
The InChIKey is ONESISSBYKYVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3/c1(6-14-22-16-21-17-24-21)2-7-15-23-20-12-10-19(11-13-20)18-8-4-3-5-9-18/h3-5,8-13,21H,1-2,6-7,14-17H2.
What are the key properties of 2-[6-(4-phenylphenoxy)hexoxymethyl]oxirane?
2-[6-(4-phenylphenoxy)hexoxymethyl]oxirane has a molecular weight of 326.44 g/mol, XLogP of 4.71, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-phenylphenoxy)hexoxymethyl]oxirane is sourced from PubChem (CID 100977910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).