2-[[4-[4-[2-methyl-4-(oxiran-2-ylmethoxy)-5-phenylphenyl]phenyl]phenoxy]methyl]oxirane

C31H28O4 — CID 141265713

IUPAC2-[[4-[4-[2-methyl-4-(oxiran-2-ylmethoxy)-5-phenylphenyl]phenyl]phenoxy]methyl]oxirane
SMILESCc1cc(OCC2CO2)c(-c2ccccc2)cc1-c1ccc(-c2ccc(OCC3CO3)cc2)cc1
InChIInChI=1S/C31H28O4/c1-21-15-31(35-20-28-19-34-28)30(24-5-3-2-4-6-24)16-29(21)25-9-7-22(8-10-25)23-11-13-26(14-12-23)32-17-27-18-33-27/h2-16,27-28H,17-20H2,1H3
InChIKeyXPTZJXRKRISLLV-UHFFFAOYSA-N
MW464.56 g/mol
LogP6.55
Rot. Bonds9

About 2-[[4-[4-[2-methyl-4-(oxiran-2-ylmethoxy)-5-phenylphenyl]phenyl]phenoxy]methyl]oxirane

2-[[4-[4-[2-methyl-4-(oxiran-2-ylmethoxy)-5-phenylphenyl]phenyl]phenoxy]methyl]oxirane (PubChem CID 141265713) has the molecular formula C31H28O4 and a molecular weight of 464.56 g/mol. Its IUPAC name is 2-[[4-[4-[2-methyl-4-(oxiran-2-ylmethoxy)-5-phenylphenyl]phenyl]phenoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[4-[4-[2-methyl-4-(oxiran-2-ylmethoxy)-5-phenylphenyl]phenyl]phenoxy]methyl]oxirane
PubChem CID141265713
Molecular FormulaC31H28O4
Molecular Weight464.56 g/mol
Exact Mass464.20
IUPAC Name2-[[4-[4-[2-methyl-4-(oxiran-2-ylmethoxy)-5-phenylphenyl]phenyl]phenoxy]methyl]oxirane
SMILESCc1cc(OCC2CO2)c(-c2ccccc2)cc1-c1ccc(-c2ccc(OCC3CO3)cc2)cc1
InChIInChI=1S/C31H28O4/c1-21-15-31(35-20-28-19-34-28)30(24-5-3-2-4-6-24)16-29(21)25-9-7-22(8-10-25)23-11-13-26(14-12-23)32-17-27-18-33-27/h2-16,27-28H,17-20H2,1H3
InChIKeyXPTZJXRKRISLLV-UHFFFAOYSA-N
XLogP6.55
TPSA43.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.56
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[2,5-bis(oxiran-2-ylmethoxy)-4-phenylphenoxy]methyl]oxirane
CID 129094050
1,1'-biphenyl;2-(phenoxymethyl)oxirane;propane
CID 90797707
ethane;(2S)-2-(phenoxymethyl)oxirane
CID 164913694
ethane;tetrakis(2-(phenoxymethyl)oxirane)
CID 160621496
(4-phenylphenyl) 4-(oxiran-2-ylmethoxy)benzoate
CID 100970977
(2S)-2-[[4-[[(2S)-oxiran-2-yl]methoxy]phenoxy]methyl]oxirane
CID 677176
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
2-[[2-phenyl-4-[1,3,3-tris[4-(oxiran-2-ylmethoxy)-3-phenylphenyl]propyl]phenoxy]methyl]oxirane
CID 54153079
2-[(4-methylphenoxy)methyl]oxirane;propane
CID 90972730
2-[[4-[4-[3-[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]phenoxy]phenyl]phenoxy]methyl]oxirane
CID 87453140
ethene;2-(phenoxymethyl)oxirane
CID 135283522

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[2-methyl-4-(oxiran-2-ylmethoxy)-5-phenylphenyl]phenyl]phenoxy]methyl]oxirane?
The IUPAC name of 2-[[4-[4-[2-methyl-4-(oxiran-2-ylmethoxy)-5-phenylphenyl]phenyl]phenoxy]methyl]oxirane (CID 141265713) is 2-[[4-[4-[2-methyl-4-(oxiran-2-ylmethoxy)-5-phenylphenyl]phenyl]phenoxy]methyl]oxirane.
What is the SMILES notation for 2-[[4-[4-[2-methyl-4-(oxiran-2-ylmethoxy)-5-phenylphenyl]phenyl]phenoxy]methyl]oxirane?
The canonical SMILES for 2-[[4-[4-[2-methyl-4-(oxiran-2-ylmethoxy)-5-phenylphenyl]phenyl]phenoxy]methyl]oxirane is Cc1cc(OCC2CO2)c(-c2ccccc2)cc1-c1ccc(-c2ccc(OCC3CO3)cc2)cc1.
What is the InChIKey of 2-[[4-[4-[2-methyl-4-(oxiran-2-ylmethoxy)-5-phenylphenyl]phenyl]phenoxy]methyl]oxirane?
The InChIKey is XPTZJXRKRISLLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28O4/c1-21-15-31(35-20-28-19-34-28)30(24-5-3-2-4-6-24)16-29(21)25-9-7-22(8-10-25)23-11-13-26(14-12-23)32-17-27-18-33-27/h2-16,27-28H,17-20H2,1H3.
What are the key properties of 2-[[4-[4-[2-methyl-4-(oxiran-2-ylmethoxy)-5-phenylphenyl]phenyl]phenoxy]methyl]oxirane?
2-[[4-[4-[2-methyl-4-(oxiran-2-ylmethoxy)-5-phenylphenyl]phenyl]phenoxy]methyl]oxirane has a molecular weight of 464.56 g/mol, XLogP of 6.55, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[2-methyl-4-(oxiran-2-ylmethoxy)-5-phenylphenyl]phenyl]phenoxy]methyl]oxirane is sourced from PubChem (CID 141265713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).