2-[[4-[4-[4-(oxiran-2-ylmethoxy)-3-pentylphenyl]cyclohexyl]phenoxy]methyl]oxirane

C29H38O4 — CID 87427360

IUPAC2-[[4-[4-[4-(oxiran-2-ylmethoxy)-3-pentylphenyl]cyclohexyl]phenoxy]methyl]oxirane
SMILESCCCCCc1cc(C2CCC(c3ccc(OCC4CO4)cc3)CC2)ccc1OCC1CO1
InChIInChI=1S/C29H38O4/c1-2-3-4-5-25-16-24(12-15-29(25)33-20-28-19-32-28)23-8-6-21(7-9-23)22-10-13-26(14-11-22)30-17-27-18-31-27/h10-16,21,23,27-28H,2-9,17-20H2,1H3
InChIKeyXZODIPHBUQWAOB-UHFFFAOYSA-N
MW450.62 g/mol
LogP6.42
Rot. Bonds12

About 2-[[4-[4-[4-(oxiran-2-ylmethoxy)-3-pentylphenyl]cyclohexyl]phenoxy]methyl]oxirane

2-[[4-[4-[4-(oxiran-2-ylmethoxy)-3-pentylphenyl]cyclohexyl]phenoxy]methyl]oxirane (PubChem CID 87427360) has the molecular formula C29H38O4 and a molecular weight of 450.62 g/mol. Its IUPAC name is 2-[[4-[4-[4-(oxiran-2-ylmethoxy)-3-pentylphenyl]cyclohexyl]phenoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[4-[4-[4-(oxiran-2-ylmethoxy)-3-pentylphenyl]cyclohexyl]phenoxy]methyl]oxirane
PubChem CID87427360
Molecular FormulaC29H38O4
Molecular Weight450.62 g/mol
Exact Mass450.28
IUPAC Name2-[[4-[4-[4-(oxiran-2-ylmethoxy)-3-pentylphenyl]cyclohexyl]phenoxy]methyl]oxirane
SMILESCCCCCc1cc(C2CCC(c3ccc(OCC4CO4)cc3)CC2)ccc1OCC1CO1
InChIInChI=1S/C29H38O4/c1-2-3-4-5-25-16-24(12-15-29(25)33-20-28-19-32-28)23-8-6-21(7-9-23)22-10-13-26(14-11-22)30-17-27-18-31-27/h10-16,21,23,27-28H,2-9,17-20H2,1H3
InChIKeyXZODIPHBUQWAOB-UHFFFAOYSA-N
XLogP6.42
TPSA43.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.62
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[4-[4-[4-(oxiran-2-ylmethoxy)-3-pentylphenyl]cyclohexyl]phenoxy]methyl]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-dodecyl-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
CID 141160352
2-[[2-nonyl-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
CID 150990294
2-[[2-hexyl-4-[4-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexen-1-yl]phenoxy]methyl]oxirane
CID 87427696
2-[[2-methyl-4-[4-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexyl]phenoxy]methyl]oxirane
CID 23143354
2-[(4-decylphenoxy)methyl]oxirane
CID 57169854
2-[[4-[4-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexa-1,4-dien-1-yl]-2-propylphenoxy]methyl]oxirane
CID 87427230
2-[[2-[(E)-octadec-12-enyl]phenoxy]methyl]oxirane
CID 101313228
2-[[2-[(E)-heptadec-11-enyl]phenoxy]methyl]oxirane
CID 101313131
triethoxy-[3-[2-(oxiran-2-ylmethoxy)-5-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenyl]propyl]silane
CID 90233850
2-[[4-[(E)-heptadec-11-enyl]phenoxy]methyl]oxirane
CID 101313163
5-(4-ethoxyphenyl)-2-hexyloxane
CID 21247855
(2S)-2-[[4-[[(2S)-oxiran-2-yl]methoxy]phenoxy]methyl]oxirane
CID 677176

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[4-(oxiran-2-ylmethoxy)-3-pentylphenyl]cyclohexyl]phenoxy]methyl]oxirane?
The IUPAC name of 2-[[4-[4-[4-(oxiran-2-ylmethoxy)-3-pentylphenyl]cyclohexyl]phenoxy]methyl]oxirane (CID 87427360) is 2-[[4-[4-[4-(oxiran-2-ylmethoxy)-3-pentylphenyl]cyclohexyl]phenoxy]methyl]oxirane.
What is the SMILES notation for 2-[[4-[4-[4-(oxiran-2-ylmethoxy)-3-pentylphenyl]cyclohexyl]phenoxy]methyl]oxirane?
The canonical SMILES for 2-[[4-[4-[4-(oxiran-2-ylmethoxy)-3-pentylphenyl]cyclohexyl]phenoxy]methyl]oxirane is CCCCCc1cc(C2CCC(c3ccc(OCC4CO4)cc3)CC2)ccc1OCC1CO1.
What is the InChIKey of 2-[[4-[4-[4-(oxiran-2-ylmethoxy)-3-pentylphenyl]cyclohexyl]phenoxy]methyl]oxirane?
The InChIKey is XZODIPHBUQWAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38O4/c1-2-3-4-5-25-16-24(12-15-29(25)33-20-28-19-32-28)23-8-6-21(7-9-23)22-10-13-26(14-11-22)30-17-27-18-31-27/h10-16,21,23,27-28H,2-9,17-20H2,1H3.
What are the key properties of 2-[[4-[4-[4-(oxiran-2-ylmethoxy)-3-pentylphenyl]cyclohexyl]phenoxy]methyl]oxirane?
2-[[4-[4-[4-(oxiran-2-ylmethoxy)-3-pentylphenyl]cyclohexyl]phenoxy]methyl]oxirane has a molecular weight of 450.62 g/mol, XLogP of 6.42, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[4-(oxiran-2-ylmethoxy)-3-pentylphenyl]cyclohexyl]phenoxy]methyl]oxirane is sourced from PubChem (CID 87427360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).