1-[4-[2-[4-(oxiran-2-yloxy)phenyl]propan-2-yl]phenoxy]butan-2-ol

C21H26O4 — CID 21335752

IUPAC1-[4-[2-[4-(oxiran-2-yloxy)phenyl]propan-2-yl]phenoxy]butan-2-ol
SMILESCCC(O)COc1ccc(C(C)(C)c2ccc(OC3CO3)cc2)cc1
InChIInChI=1S/C21H26O4/c1-4-17(22)13-23-18-9-5-15(6-10-18)21(2,3)16-7-11-19(12-8-16)25-20-14-24-20/h5-12,17,20,22H,4,13-14H2,1-3H3
InChIKeyIAQPJQDRFZJHSE-UHFFFAOYSA-N
MW342.44 g/mol
LogP3.90
Rot. Bonds8

About 1-[4-[2-[4-(oxiran-2-yloxy)phenyl]propan-2-yl]phenoxy]butan-2-ol

1-[4-[2-[4-(oxiran-2-yloxy)phenyl]propan-2-yl]phenoxy]butan-2-ol (PubChem CID 21335752) has the molecular formula C21H26O4 and a molecular weight of 342.44 g/mol. Its IUPAC name is 1-[4-[2-[4-(oxiran-2-yloxy)phenyl]propan-2-yl]phenoxy]butan-2-ol.

Molecular Properties

Compound Name1-[4-[2-[4-(oxiran-2-yloxy)phenyl]propan-2-yl]phenoxy]butan-2-ol
PubChem CID21335752
Molecular FormulaC21H26O4
Molecular Weight342.44 g/mol
Exact Mass342.18
IUPAC Name1-[4-[2-[4-(oxiran-2-yloxy)phenyl]propan-2-yl]phenoxy]butan-2-ol
SMILESCCC(O)COc1ccc(C(C)(C)c2ccc(OC3CO3)cc2)cc1
InChIInChI=1S/C21H26O4/c1-4-17(22)13-23-18-9-5-15(6-10-18)21(2,3)16-7-11-19(12-8-16)25-20-14-24-20/h5-12,17,20,22H,4,13-14H2,1-3H3
InChIKeyIAQPJQDRFZJHSE-UHFFFAOYSA-N
XLogP3.90
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-[4-[2-(oxiran-2-yloxy)butan-2-yl]phenyl]propan-2-yl]phenoxy]-3-[2-[4-[2-[4-(oxiran-2-yloxy)phenyl]propan-2-yl]phenyl]propan-2-yloxy]propan-2-ol
CID 90221788
1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 159105635
1-[4-[2-[4-(thiiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol
CID 22975905
1-[4-[2-[4-(2,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol
CID 159432650
1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;methane
CID 158673985
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
1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;methanamine
CID 91550774
ethane;1-[4-[2-[4-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol
CID 143919845
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-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]-3-propoxypropan-2-ol
CID 101202882
(2R)-1-[4-[2-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phenyl]propan-2-yl]phenoxy]butan-2-ol
CID 90381423

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-(oxiran-2-yloxy)phenyl]propan-2-yl]phenoxy]butan-2-ol?
The IUPAC name of 1-[4-[2-[4-(oxiran-2-yloxy)phenyl]propan-2-yl]phenoxy]butan-2-ol (CID 21335752) is 1-[4-[2-[4-(oxiran-2-yloxy)phenyl]propan-2-yl]phenoxy]butan-2-ol.
What is the SMILES notation for 1-[4-[2-[4-(oxiran-2-yloxy)phenyl]propan-2-yl]phenoxy]butan-2-ol?
The canonical SMILES for 1-[4-[2-[4-(oxiran-2-yloxy)phenyl]propan-2-yl]phenoxy]butan-2-ol is CCC(O)COc1ccc(C(C)(C)c2ccc(OC3CO3)cc2)cc1.
What is the InChIKey of 1-[4-[2-[4-(oxiran-2-yloxy)phenyl]propan-2-yl]phenoxy]butan-2-ol?
The InChIKey is IAQPJQDRFZJHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O4/c1-4-17(22)13-23-18-9-5-15(6-10-18)21(2,3)16-7-11-19(12-8-16)25-20-14-24-20/h5-12,17,20,22H,4,13-14H2,1-3H3.
What are the key properties of 1-[4-[2-[4-(oxiran-2-yloxy)phenyl]propan-2-yl]phenoxy]butan-2-ol?
1-[4-[2-[4-(oxiran-2-yloxy)phenyl]propan-2-yl]phenoxy]butan-2-ol has a molecular weight of 342.44 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-(oxiran-2-yloxy)phenyl]propan-2-yl]phenoxy]butan-2-ol is sourced from PubChem (CID 21335752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).