3-[[4-[4-(oxiran-2-ylmethoxy)phenyl]phenyl]methyl]dioxetane

C18H18O4 — CID 21044101

IUPAC3-[[4-[4-(oxiran-2-ylmethoxy)phenyl]phenyl]methyl]dioxetane
SMILESc1cc(-c2ccc(OCC3CO3)cc2)ccc1CC1COO1
InChIInChI=1S/C18H18O4/c1-3-14(4-2-13(1)9-17-12-21-22-17)15-5-7-16(8-6-15)19-10-18-11-20-18/h1-8,17-18H,9-12H2
InChIKeyRJYWPFGNAKSMCP-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.00
Rot. Bonds6

About 3-[[4-[4-(oxiran-2-ylmethoxy)phenyl]phenyl]methyl]dioxetane

3-[[4-[4-(oxiran-2-ylmethoxy)phenyl]phenyl]methyl]dioxetane (PubChem CID 21044101) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is 3-[[4-[4-(oxiran-2-ylmethoxy)phenyl]phenyl]methyl]dioxetane.

Molecular Properties

Compound Name3-[[4-[4-(oxiran-2-ylmethoxy)phenyl]phenyl]methyl]dioxetane
PubChem CID21044101
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name3-[[4-[4-(oxiran-2-ylmethoxy)phenyl]phenyl]methyl]dioxetane
SMILESc1cc(-c2ccc(OCC3CO3)cc2)ccc1CC1COO1
InChIInChI=1S/C18H18O4/c1-3-14(4-2-13(1)9-17-12-21-22-17)15-5-7-16(8-6-15)19-10-18-11-20-18/h1-8,17-18H,9-12H2
InChIKeyRJYWPFGNAKSMCP-UHFFFAOYSA-N
XLogP3.00
TPSA40.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[4-[[(2S)-oxiran-2-yl]methoxy]phenoxy]methyl]oxirane
CID 677176
ethane;2-[(4-ethylphenoxy)methyl]oxirane
CID 156746927
1-ethyl-4-(4-ethylphenyl)benzene;methane;bis(2-(phenoxymethyl)oxirane)
CID 161223554
ethoxyethane;2-[[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]methyl]oxirane
CID 88710834
CID 59015330
CID 59015330
4-(oxiran-2-ylmethoxy)-N-[4-(oxiran-2-ylmethoxy)phenyl]-N-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]aniline
CID 163586809
2-[[4-(oxiran-2-ylmethoxymethyl)phenoxy]methyl]oxirane
CID 86030430
2-[[4-[1,1-bis[4-[4-(oxiran-2-ylmethoxy)phenyl]phenyl]ethyl]phenoxy]methyl]oxirane
CID 90352627
2-methyl-3-[[4-[4-[4-(oxiran-2-ylmethoxy)phenyl]phenyl]phenoxy]methyl]oxirane
CID 90374577
1,3-bis[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]propan-2-ol
CID 54276038
3-benzyldioxetane;bis(1,4-diethylbenzene);2-[[4-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]-2,6-dimethylphenoxy]methyl]oxirane;ethane;1-ethyl-4-(4-methylphenyl)benzene;1-methyl-4-(4-methylphenyl)benzene;tris(2-[(2-methylphenoxy)methyl]oxirane);3-[[4-[4-(oxiran-2-ylmethoxy)phenyl]phenyl]methyl]dioxetane;nonakis(2-(phenoxymethyl)oxirane);propane;prop-1-ene
CID 161289826
2-[[4-[4-[3-[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]phenoxy]phenyl]phenoxy]methyl]oxirane
CID 87453140

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(oxiran-2-ylmethoxy)phenyl]phenyl]methyl]dioxetane?
The IUPAC name of 3-[[4-[4-(oxiran-2-ylmethoxy)phenyl]phenyl]methyl]dioxetane (CID 21044101) is 3-[[4-[4-(oxiran-2-ylmethoxy)phenyl]phenyl]methyl]dioxetane.
What is the SMILES notation for 3-[[4-[4-(oxiran-2-ylmethoxy)phenyl]phenyl]methyl]dioxetane?
The canonical SMILES for 3-[[4-[4-(oxiran-2-ylmethoxy)phenyl]phenyl]methyl]dioxetane is c1cc(-c2ccc(OCC3CO3)cc2)ccc1CC1COO1.
What is the InChIKey of 3-[[4-[4-(oxiran-2-ylmethoxy)phenyl]phenyl]methyl]dioxetane?
The InChIKey is RJYWPFGNAKSMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4/c1-3-14(4-2-13(1)9-17-12-21-22-17)15-5-7-16(8-6-15)19-10-18-11-20-18/h1-8,17-18H,9-12H2.
What are the key properties of 3-[[4-[4-(oxiran-2-ylmethoxy)phenyl]phenyl]methyl]dioxetane?
3-[[4-[4-(oxiran-2-ylmethoxy)phenyl]phenyl]methyl]dioxetane has a molecular weight of 298.34 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-(oxiran-2-ylmethoxy)phenyl]phenyl]methyl]dioxetane is sourced from PubChem (CID 21044101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).