1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]-3-propoxypropan-2-ol

C24H32O5 — CID 101202882

IUPAC1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]-3-propoxypropan-2-ol
SMILESCCCOCC(O)COc1ccc(C(C)(C)c2ccc(OCC3CO3)cc2)cc1
InChIInChI=1S/C24H32O5/c1-4-13-26-14-20(25)15-27-21-9-5-18(6-10-21)24(2,3)19-7-11-22(12-8-19)28-16-23-17-29-23/h5-12,20,23,25H,4,13-17H2,1-3H3
InChIKeyDFBDMJUZUJLHOI-UHFFFAOYSA-N
MW400.52 g/mol
LogP3.96
Rot. Bonds12

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

1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]-3-propoxypropan-2-ol (PubChem CID 101202882) has the molecular formula C24H32O5 and a molecular weight of 400.52 g/mol. Its IUPAC name is 1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]-3-propoxypropan-2-ol.

Molecular Properties

Compound Name1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]-3-propoxypropan-2-ol
PubChem CID101202882
Molecular FormulaC24H32O5
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]-3-propoxypropan-2-ol
SMILESCCCOCC(O)COc1ccc(C(C)(C)c2ccc(OCC3CO3)cc2)cc1
InChIInChI=1S/C24H32O5/c1-4-13-26-14-20(25)15-27-21-9-5-18(6-10-21)24(2,3)19-7-11-22(12-8-19)28-16-23-17-29-23/h5-12,20,23,25H,4,13-17H2,1-3H3
InChIKeyDFBDMJUZUJLHOI-UHFFFAOYSA-N
XLogP3.96
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-[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
(2R)-1-[4-[2-[4-[[(2R)-oxiran-2-yl]methoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-ynoxypropan-2-ol
CID 89035698
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
1-chloro-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 4169196
1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 20685097
1,3-bis[4-(oxiran-2-ylmethoxy)phenoxy]propan-2-ol
CID 59079287
4-[2-[4-(2-methoxyethoxy)phenyl]propan-2-yl]phenol;1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol
CID 158947907
1-[4-[1-[4-(2-hydroxypropoxy)phenyl]-1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenyl]ethyl]phenoxy]propan-2-ol
CID 57097261
1,3-bis[4-[1-[4-(oxiran-2-ylmethoxy)phenyl]-1-phenylethyl]phenoxy]propan-2-ol
CID 118685638

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]-3-propoxypropan-2-ol?
The IUPAC name of 1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]-3-propoxypropan-2-ol (CID 101202882) is 1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]-3-propoxypropan-2-ol.
What is the SMILES notation for 1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]-3-propoxypropan-2-ol?
The canonical SMILES for 1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]-3-propoxypropan-2-ol is CCCOCC(O)COc1ccc(C(C)(C)c2ccc(OCC3CO3)cc2)cc1.
What is the InChIKey of 1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]-3-propoxypropan-2-ol?
The InChIKey is DFBDMJUZUJLHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O5/c1-4-13-26-14-20(25)15-27-21-9-5-18(6-10-21)24(2,3)19-7-11-22(12-8-19)28-16-23-17-29-23/h5-12,20,23,25H,4,13-17H2,1-3H3.
What are the key properties of 1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]-3-propoxypropan-2-ol?
1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]-3-propoxypropan-2-ol has a molecular weight of 400.52 g/mol, XLogP of 3.96, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]-3-propoxypropan-2-ol is sourced from PubChem (CID 101202882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).