3-ethyl-3-[[1-[(3-ethyloxetan-3-yl)methoxy]-4-phenylcyclohexa-2,4-dien-1-yl]oxymethyl]oxetane;oxetane

C27H38O5 — CID 162183767

IUPAC3-ethyl-3-[[1-[(3-ethyloxetan-3-yl)methoxy]-4-phenylcyclohexa-2,4-dien-1-yl]oxymethyl]oxetane;oxetane
SMILESC1COC1.CCC1(COC2(OCC3(CC)COC3)C=CC(c3ccccc3)=CC2)COC1
InChIInChI=1S/C24H32O4.C3H6O/c1-3-22(14-25-15-22)18-27-24(28-19-23(4-2)16-26-17-23)12-10-21(11-13-24)20-8-6-5-7-9-20;1-2-4-3-1/h5-12H,3-4,13-19H2,1-2H3;1-3H2
InChIKeyZPJSWWJHNZSCFC-UHFFFAOYSA-N
MW442.60 g/mol
LogP5.02
Rot. Bonds9

About 3-ethyl-3-[[1-[(3-ethyloxetan-3-yl)methoxy]-4-phenylcyclohexa-2,4-dien-1-yl]oxymethyl]oxetane;oxetane

3-ethyl-3-[[1-[(3-ethyloxetan-3-yl)methoxy]-4-phenylcyclohexa-2,4-dien-1-yl]oxymethyl]oxetane;oxetane (PubChem CID 162183767) has the molecular formula C27H38O5 and a molecular weight of 442.60 g/mol. Its IUPAC name is 3-ethyl-3-[[1-[(3-ethyloxetan-3-yl)methoxy]-4-phenylcyclohexa-2,4-dien-1-yl]oxymethyl]oxetane;oxetane.

Molecular Properties

Compound Name3-ethyl-3-[[1-[(3-ethyloxetan-3-yl)methoxy]-4-phenylcyclohexa-2,4-dien-1-yl]oxymethyl]oxetane;oxetane
PubChem CID162183767
Molecular FormulaC27H38O5
Molecular Weight442.60 g/mol
Exact Mass442.27
IUPAC Name3-ethyl-3-[[1-[(3-ethyloxetan-3-yl)methoxy]-4-phenylcyclohexa-2,4-dien-1-yl]oxymethyl]oxetane;oxetane
SMILESC1COC1.CCC1(COC2(OCC3(CC)COC3)C=CC(c3ccccc3)=CC2)COC1
InChIInChI=1S/C24H32O4.C3H6O/c1-3-22(14-25-15-22)18-27-24(28-19-23(4-2)16-26-17-23)12-10-21(11-13-24)20-8-6-5-7-9-20;1-2-4-3-1/h5-12H,3-4,13-19H2,1-2H3;1-3H2
InChIKeyZPJSWWJHNZSCFC-UHFFFAOYSA-N
XLogP5.02
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.60
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-ethyl-3-[[1-[(3-ethyloxetan-3-yl)methoxy]-4-phenylcyclohexa-2,4-dien-1-yl]oxymethyl]oxetane;oxetane 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

3-ethyl-3-[[1-[(3-ethyloxetan-3-yl)methoxymethyl]-4-phenylcyclohexa-2,4-dien-1-yl]methoxymethyl]oxetane
CID 126507030
3-ethyl-3-[[(E)-3-phenylprop-2-enoxy]methyl]oxetane
CID 20736586
3-ethyl-3-(phenylmethoxymethyl)oxetane
CID 22066200
3-ethyl-3-[(2-phenylphenyl)methoxymethyl]oxetane
CID 139890005
4-[1-(4-aminophenoxy)-4-phenylcyclohexa-2,4-dien-1-yl]oxyaniline
CID 66911320
2,3-difluoro-1-(4-heptoxy-4-octoxycyclohexa-1,5-dien-1-yl)-4-(4-phenylphenyl)benzene
CID 67861739
CID 172735714
CID 172735714
[1-(hydroxymethyl)-4-phenylcyclohexa-2,4-dien-1-yl]methanol
CID 68743501
1-(1-butyl-4-phenylcyclohexa-2,4-dien-1-yl)ethanone
CID 174554144
1-methyl-4-phenylcyclohexa-2,4-dien-1-ol
CID 70019499
5-bromo-5-hexoxy-2-phenylcyclohexa-1,3-diene
CID 174534699
4-phenyl-1-phenylmethoxycyclohexa-2,4-dien-1-amine
CID 68786402

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-[[1-[(3-ethyloxetan-3-yl)methoxy]-4-phenylcyclohexa-2,4-dien-1-yl]oxymethyl]oxetane;oxetane?
The IUPAC name of 3-ethyl-3-[[1-[(3-ethyloxetan-3-yl)methoxy]-4-phenylcyclohexa-2,4-dien-1-yl]oxymethyl]oxetane;oxetane (CID 162183767) is 3-ethyl-3-[[1-[(3-ethyloxetan-3-yl)methoxy]-4-phenylcyclohexa-2,4-dien-1-yl]oxymethyl]oxetane;oxetane.
What is the SMILES notation for 3-ethyl-3-[[1-[(3-ethyloxetan-3-yl)methoxy]-4-phenylcyclohexa-2,4-dien-1-yl]oxymethyl]oxetane;oxetane?
The canonical SMILES for 3-ethyl-3-[[1-[(3-ethyloxetan-3-yl)methoxy]-4-phenylcyclohexa-2,4-dien-1-yl]oxymethyl]oxetane;oxetane is C1COC1.CCC1(COC2(OCC3(CC)COC3)C=CC(c3ccccc3)=CC2)COC1.
What is the InChIKey of 3-ethyl-3-[[1-[(3-ethyloxetan-3-yl)methoxy]-4-phenylcyclohexa-2,4-dien-1-yl]oxymethyl]oxetane;oxetane?
The InChIKey is ZPJSWWJHNZSCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O4.C3H6O/c1-3-22(14-25-15-22)18-27-24(28-19-23(4-2)16-26-17-23)12-10-21(11-13-24)20-8-6-5-7-9-20;1-2-4-3-1/h5-12H,3-4,13-19H2,1-2H3;1-3H2.
What are the key properties of 3-ethyl-3-[[1-[(3-ethyloxetan-3-yl)methoxy]-4-phenylcyclohexa-2,4-dien-1-yl]oxymethyl]oxetane;oxetane?
3-ethyl-3-[[1-[(3-ethyloxetan-3-yl)methoxy]-4-phenylcyclohexa-2,4-dien-1-yl]oxymethyl]oxetane;oxetane has a molecular weight of 442.60 g/mol, XLogP of 5.02, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-[[1-[(3-ethyloxetan-3-yl)methoxy]-4-phenylcyclohexa-2,4-dien-1-yl]oxymethyl]oxetane;oxetane is sourced from PubChem (CID 162183767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).