2-[[4-[4-[3-methyl-4-(oxiran-2-ylmethoxy)cyclohexa-2,4-dien-1-yl]cyclohex-3-en-1-yl]phenoxy]methyl]oxirane

C25H30O4 — CID 146617257

IUPAC2-[[4-[4-[3-methyl-4-(oxiran-2-ylmethoxy)cyclohexa-2,4-dien-1-yl]cyclohex-3-en-1-yl]phenoxy]methyl]oxirane
SMILESCC1=CC(C2=CCC(c3ccc(OCC4CO4)cc3)CC2)CC=C1OCC1CO1
InChIInChI=1S/C25H30O4/c1-17-12-21(8-11-25(17)29-16-24-15-28-24)20-4-2-18(3-5-20)19-6-9-22(10-7-19)26-13-23-14-27-23/h4,6-7,9-12,18,21,23-24H,2-3,5,8,13-16H2,1H3
InChIKeyQVSRGABNROKUMO-UHFFFAOYSA-N
MW394.51 g/mol
LogP4.92
Rot. Bonds8

About 2-[[4-[4-[3-methyl-4-(oxiran-2-ylmethoxy)cyclohexa-2,4-dien-1-yl]cyclohex-3-en-1-yl]phenoxy]methyl]oxirane

2-[[4-[4-[3-methyl-4-(oxiran-2-ylmethoxy)cyclohexa-2,4-dien-1-yl]cyclohex-3-en-1-yl]phenoxy]methyl]oxirane (PubChem CID 146617257) has the molecular formula C25H30O4 and a molecular weight of 394.51 g/mol. Its IUPAC name is 2-[[4-[4-[3-methyl-4-(oxiran-2-ylmethoxy)cyclohexa-2,4-dien-1-yl]cyclohex-3-en-1-yl]phenoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[4-[4-[3-methyl-4-(oxiran-2-ylmethoxy)cyclohexa-2,4-dien-1-yl]cyclohex-3-en-1-yl]phenoxy]methyl]oxirane
PubChem CID146617257
Molecular FormulaC25H30O4
Molecular Weight394.51 g/mol
Exact Mass394.21
IUPAC Name2-[[4-[4-[3-methyl-4-(oxiran-2-ylmethoxy)cyclohexa-2,4-dien-1-yl]cyclohex-3-en-1-yl]phenoxy]methyl]oxirane
SMILESCC1=CC(C2=CCC(c3ccc(OCC4CO4)cc3)CC2)CC=C1OCC1CO1
InChIInChI=1S/C25H30O4/c1-17-12-21(8-11-25(17)29-16-24-15-28-24)20-4-2-18(3-5-20)19-6-9-22(10-7-19)26-13-23-14-27-23/h4,6-7,9-12,18,21,23-24H,2-3,5,8,13-16H2,1H3
InChIKeyQVSRGABNROKUMO-UHFFFAOYSA-N
XLogP4.92
TPSA43.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[4-[4-[3-methyl-4-(oxiran-2-ylmethoxy)cyclohexa-2,4-dien-1-yl]cyclohex-3-en-1-yl]phenoxy]methyl]oxirane with MolForge

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Related Compounds

(2S)-2-[[4-[[(2S)-oxiran-2-yl]methoxy]phenoxy]methyl]oxirane
CID 677176
2-[[2-methyl-4-[4-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexyl]phenoxy]methyl]oxirane
CID 23143354
2-[[2-hexyl-4-[4-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexen-1-yl]phenoxy]methyl]oxirane
CID 87427696
2-[3-[4-[4-[4-[3-(oxiran-2-yl)propoxy]phenyl]cyclohexen-1-yl]phenoxy]propyl]oxirane
CID 87427707
1-ethoxy-4-(4-methylcyclohex-3-en-1-yl)benzene
CID 18338636
2-[3-[2-methyl-4-[4-[4-[3-(oxiran-2-yl)propoxy]phenyl]cyclohexen-1-yl]phenoxy]propyl]oxirane
CID 87427287
2-[(4-methylphenoxy)methyl]oxirane;propane
CID 90972730
bis[4-(oxiran-2-ylmethoxy)phenyl]diazene
CID 4055525
2-[2-[2-ethyl-4-[4-[4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]cyclohexen-1-yl]phenoxy]ethoxymethyl]oxirane
CID 87440868
2-[6-[2-methyl-4-[4-[4-[6-(oxiran-2-yl)hexoxy]phenyl]cyclohexen-1-yl]phenoxy]hexyl]oxirane
CID 87427418
butane;2-[(4-methylphenoxy)methyl]oxirane
CID 91527054
2-[[4-[1,1-bis[4-[4-(oxiran-2-ylmethoxy)phenyl]phenyl]ethyl]phenoxy]methyl]oxirane
CID 90352627

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[3-methyl-4-(oxiran-2-ylmethoxy)cyclohexa-2,4-dien-1-yl]cyclohex-3-en-1-yl]phenoxy]methyl]oxirane?
The IUPAC name of 2-[[4-[4-[3-methyl-4-(oxiran-2-ylmethoxy)cyclohexa-2,4-dien-1-yl]cyclohex-3-en-1-yl]phenoxy]methyl]oxirane (CID 146617257) is 2-[[4-[4-[3-methyl-4-(oxiran-2-ylmethoxy)cyclohexa-2,4-dien-1-yl]cyclohex-3-en-1-yl]phenoxy]methyl]oxirane.
What is the SMILES notation for 2-[[4-[4-[3-methyl-4-(oxiran-2-ylmethoxy)cyclohexa-2,4-dien-1-yl]cyclohex-3-en-1-yl]phenoxy]methyl]oxirane?
The canonical SMILES for 2-[[4-[4-[3-methyl-4-(oxiran-2-ylmethoxy)cyclohexa-2,4-dien-1-yl]cyclohex-3-en-1-yl]phenoxy]methyl]oxirane is CC1=CC(C2=CCC(c3ccc(OCC4CO4)cc3)CC2)CC=C1OCC1CO1.
What is the InChIKey of 2-[[4-[4-[3-methyl-4-(oxiran-2-ylmethoxy)cyclohexa-2,4-dien-1-yl]cyclohex-3-en-1-yl]phenoxy]methyl]oxirane?
The InChIKey is QVSRGABNROKUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O4/c1-17-12-21(8-11-25(17)29-16-24-15-28-24)20-4-2-18(3-5-20)19-6-9-22(10-7-19)26-13-23-14-27-23/h4,6-7,9-12,18,21,23-24H,2-3,5,8,13-16H2,1H3.
What are the key properties of 2-[[4-[4-[3-methyl-4-(oxiran-2-ylmethoxy)cyclohexa-2,4-dien-1-yl]cyclohex-3-en-1-yl]phenoxy]methyl]oxirane?
2-[[4-[4-[3-methyl-4-(oxiran-2-ylmethoxy)cyclohexa-2,4-dien-1-yl]cyclohex-3-en-1-yl]phenoxy]methyl]oxirane has a molecular weight of 394.51 g/mol, XLogP of 4.92, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[3-methyl-4-(oxiran-2-ylmethoxy)cyclohexa-2,4-dien-1-yl]cyclohex-3-en-1-yl]phenoxy]methyl]oxirane is sourced from PubChem (CID 146617257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).