2-[[4-[2-[4-(2-methoxyethoxy)cyclohexa-1,5-dien-1-yl]propan-2-yl]phenoxy]methyl]oxirane

C21H28O4 — CID 142109265

IUPAC2-[[4-[2-[4-(2-methoxyethoxy)cyclohexa-1,5-dien-1-yl]propan-2-yl]phenoxy]methyl]oxirane
SMILESCOCCOC1C=CC(C(C)(C)c2ccc(OCC3CO3)cc2)=CC1
InChIInChI=1S/C21H28O4/c1-21(2,16-4-8-18(9-5-16)23-13-12-22-3)17-6-10-19(11-7-17)24-14-20-15-25-20/h4-8,10-11,18,20H,9,12-15H2,1-3H3
InChIKeyLVHMRMCXEIPKNZ-UHFFFAOYSA-N
MW344.45 g/mol
LogP3.66
Rot. Bonds9

About 2-[[4-[2-[4-(2-methoxyethoxy)cyclohexa-1,5-dien-1-yl]propan-2-yl]phenoxy]methyl]oxirane

2-[[4-[2-[4-(2-methoxyethoxy)cyclohexa-1,5-dien-1-yl]propan-2-yl]phenoxy]methyl]oxirane (PubChem CID 142109265) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is 2-[[4-[2-[4-(2-methoxyethoxy)cyclohexa-1,5-dien-1-yl]propan-2-yl]phenoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[4-[2-[4-(2-methoxyethoxy)cyclohexa-1,5-dien-1-yl]propan-2-yl]phenoxy]methyl]oxirane
PubChem CID142109265
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Name2-[[4-[2-[4-(2-methoxyethoxy)cyclohexa-1,5-dien-1-yl]propan-2-yl]phenoxy]methyl]oxirane
SMILESCOCCOC1C=CC(C(C)(C)c2ccc(OCC3CO3)cc2)=CC1
InChIInChI=1S/C21H28O4/c1-21(2,16-4-8-18(9-5-16)23-13-12-22-3)17-6-10-19(11-7-17)24-14-20-15-25-20/h4-8,10-11,18,20H,9,12-15H2,1-3H3
InChIKeyLVHMRMCXEIPKNZ-UHFFFAOYSA-N
XLogP3.66
TPSA40.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 53.66
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-[2-[4-(2-methoxyethoxy)cyclohexa-1,5-dien-1-yl]propan-2-yl]phenoxy]methyl]oxirane with MolForge

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Related Compounds

4-[2-[4-(2-hydroxy-3-methylbutoxy)cyclohexa-1,5-dien-1-yl]propan-2-yl]phenol;4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenol;2-propan-2-yloxirane
CID 169196960
2-[[4-[2-[4-(3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane
CID 59488995
2-(oxiran-2-ylmethoxymethyl)oxirane;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane
CID 18780787
4-[2-[4-[[(2S)-oxiran-2-yl]methoxy]phenyl]propan-2-yl]phenol
CID 88996492
2-[2-[4-[2-[4-(3-methoxypropoxy)phenyl]propan-2-yl]phenoxy]ethyl]oxirane
CID 139443809
2-[2-(carboxymethoxy)ethoxy]acetic acid;deuterium monohydride;methane;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane
CID 160659337
2-[[4-(2-methoxyethoxymethoxy)phenoxy]methyl]oxirane
CID 74928009
2-[[2-methyl-4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane
CID 59027775
4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane
CID 161041775
1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 159105635
2-[[4-[1,1-bis[4-[4-(oxiran-2-ylmethoxy)phenyl]phenyl]ethyl]phenoxy]methyl]oxirane
CID 90352627
(2S)-2-[[4-[[(2S)-oxiran-2-yl]methoxy]phenoxy]methyl]oxirane
CID 677176

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[4-(2-methoxyethoxy)cyclohexa-1,5-dien-1-yl]propan-2-yl]phenoxy]methyl]oxirane?
The IUPAC name of 2-[[4-[2-[4-(2-methoxyethoxy)cyclohexa-1,5-dien-1-yl]propan-2-yl]phenoxy]methyl]oxirane (CID 142109265) is 2-[[4-[2-[4-(2-methoxyethoxy)cyclohexa-1,5-dien-1-yl]propan-2-yl]phenoxy]methyl]oxirane.
What is the SMILES notation for 2-[[4-[2-[4-(2-methoxyethoxy)cyclohexa-1,5-dien-1-yl]propan-2-yl]phenoxy]methyl]oxirane?
The canonical SMILES for 2-[[4-[2-[4-(2-methoxyethoxy)cyclohexa-1,5-dien-1-yl]propan-2-yl]phenoxy]methyl]oxirane is COCCOC1C=CC(C(C)(C)c2ccc(OCC3CO3)cc2)=CC1.
What is the InChIKey of 2-[[4-[2-[4-(2-methoxyethoxy)cyclohexa-1,5-dien-1-yl]propan-2-yl]phenoxy]methyl]oxirane?
The InChIKey is LVHMRMCXEIPKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O4/c1-21(2,16-4-8-18(9-5-16)23-13-12-22-3)17-6-10-19(11-7-17)24-14-20-15-25-20/h4-8,10-11,18,20H,9,12-15H2,1-3H3.
What are the key properties of 2-[[4-[2-[4-(2-methoxyethoxy)cyclohexa-1,5-dien-1-yl]propan-2-yl]phenoxy]methyl]oxirane?
2-[[4-[2-[4-(2-methoxyethoxy)cyclohexa-1,5-dien-1-yl]propan-2-yl]phenoxy]methyl]oxirane has a molecular weight of 344.45 g/mol, XLogP of 3.66, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[4-(2-methoxyethoxy)cyclohexa-1,5-dien-1-yl]propan-2-yl]phenoxy]methyl]oxirane is sourced from PubChem (CID 142109265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).