1,3-bis[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]propan-2-ol

C33H32O7 — CID 54276038

IUPAC1,3-bis[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]propan-2-ol
SMILESOC(COc1ccc(-c2ccc(OCC3CO3)cc2)cc1)COc1ccc(-c2ccc(OCC3CO3)cc2)cc1
InChIInChI=1S/C33H32O7/c34-27(17-35-28-9-1-23(2-10-28)25-5-13-30(14-6-25)37-19-32-21-39-32)18-36-29-11-3-24(4-12-29)26-7-15-31(16-8-26)38-20-33-22-40-33/h1-16,27,32-34H,17-22H2
InChIKeyRNMMGAXZKQFFGG-UHFFFAOYSA-N
MW540.61 g/mol
LogP5.39
Rot. Bonds14

About 1,3-bis[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]propan-2-ol

1,3-bis[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]propan-2-ol (PubChem CID 54276038) has the molecular formula C33H32O7 and a molecular weight of 540.61 g/mol. Its IUPAC name is 1,3-bis[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1,3-bis[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]propan-2-ol
PubChem CID54276038
Molecular FormulaC33H32O7
Molecular Weight540.61 g/mol
Exact Mass540.21
IUPAC Name1,3-bis[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]propan-2-ol
SMILESOC(COc1ccc(-c2ccc(OCC3CO3)cc2)cc1)COc1ccc(-c2ccc(OCC3CO3)cc2)cc1
InChIInChI=1S/C33H32O7/c34-27(17-35-28-9-1-23(2-10-28)25-5-13-30(14-6-25)37-19-32-21-39-32)18-36-29-11-3-24(4-12-29)26-7-15-31(16-8-26)38-20-33-22-40-33/h1-16,27,32-34H,17-22H2
InChIKeyRNMMGAXZKQFFGG-UHFFFAOYSA-N
XLogP5.39
TPSA82.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.61
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis[4-(oxiran-2-ylmethoxy)phenoxy]propan-2-ol
CID 59079287
1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 159105635
1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;methane
CID 158673985
1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;methanamine
CID 91550774
1,3-bis[4-[1,1,1,3,3,3-hexafluoro-2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 22946632
1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]-1,3-dihydroinden-2-yl]phenoxy]propan-2-ol
CID 59148719
1-(4-tert-butylphenoxy)-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;2-[(4-methylphenoxy)methyl]oxirane
CID 159135741
(2S)-2-[[4-[[(2S)-oxiran-2-yl]methoxy]phenoxy]methyl]oxirane
CID 677176
1-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 18728927
1,3-bis[4-[1-[4-(oxiran-2-ylmethoxy)phenyl]-1-phenylethyl]phenoxy]propan-2-ol
CID 118685638
1-[4-[[4-(oxetan-3-yloxy)phenyl]methyl]phenoxy]-3-[4-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]propan-2-ol
CID 59660341
1,3-bis[4-[7-[4-(oxiran-2-ylmethoxy)phenyl]-5,6,8,9-tetrahydrobenzo[7]annulen-7-yl]phenoxy]propan-2-ol
CID 59148718

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]propan-2-ol?
The IUPAC name of 1,3-bis[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]propan-2-ol (CID 54276038) is 1,3-bis[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]propan-2-ol.
What is the SMILES notation for 1,3-bis[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]propan-2-ol?
The canonical SMILES for 1,3-bis[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]propan-2-ol is OC(COc1ccc(-c2ccc(OCC3CO3)cc2)cc1)COc1ccc(-c2ccc(OCC3CO3)cc2)cc1.
What is the InChIKey of 1,3-bis[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]propan-2-ol?
The InChIKey is RNMMGAXZKQFFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32O7/c34-27(17-35-28-9-1-23(2-10-28)25-5-13-30(14-6-25)37-19-32-21-39-32)18-36-29-11-3-24(4-12-29)26-7-15-31(16-8-26)38-20-33-22-40-33/h1-16,27,32-34H,17-22H2.
What are the key properties of 1,3-bis[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]propan-2-ol?
1,3-bis[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]propan-2-ol has a molecular weight of 540.61 g/mol, XLogP of 5.39, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]propan-2-ol is sourced from PubChem (CID 54276038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).