3-methyl-5-[[4-[2-[4-[2-(oxiran-2-yl)ethyl]phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazolidin-2-one

C24H29NO4 — CID 123239201

IUPAC3-methyl-5-[[4-[2-[4-[2-(oxiran-2-yl)ethyl]phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazolidin-2-one
SMILESCN1CC(COc2ccc(C(C)(C)c3ccc(CCC4CO4)cc3)cc2)OC1=O
InChIInChI=1S/C24H29NO4/c1-24(2,18-7-4-17(5-8-18)6-11-21-15-28-21)19-9-12-20(13-10-19)27-16-22-14-25(3)23(26)29-22/h4-5,7-10,12-13,21-22H,6,11,14-16H2,1-3H3
InChIKeyROMDMRXVUIZBNZ-UHFFFAOYSA-N
MW395.50 g/mol
LogP4.17
Rot. Bonds8

About 3-methyl-5-[[4-[2-[4-[2-(oxiran-2-yl)ethyl]phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazolidin-2-one

3-methyl-5-[[4-[2-[4-[2-(oxiran-2-yl)ethyl]phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazolidin-2-one (PubChem CID 123239201) has the molecular formula C24H29NO4 and a molecular weight of 395.50 g/mol. Its IUPAC name is 3-methyl-5-[[4-[2-[4-[2-(oxiran-2-yl)ethyl]phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-methyl-5-[[4-[2-[4-[2-(oxiran-2-yl)ethyl]phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazolidin-2-one
PubChem CID123239201
Molecular FormulaC24H29NO4
Molecular Weight395.50 g/mol
Exact Mass395.21
IUPAC Name3-methyl-5-[[4-[2-[4-[2-(oxiran-2-yl)ethyl]phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazolidin-2-one
SMILESCN1CC(COc2ccc(C(C)(C)c3ccc(CCC4CO4)cc3)cc2)OC1=O
InChIInChI=1S/C24H29NO4/c1-24(2,18-7-4-17(5-8-18)6-11-21-15-28-21)19-9-12-20(13-10-19)27-16-22-14-25(3)23(26)29-22/h4-5,7-10,12-13,21-22H,6,11,14-16H2,1-3H3
InChIKeyROMDMRXVUIZBNZ-UHFFFAOYSA-N
XLogP4.17
TPSA51.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.17
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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[[4-[2-[4-[2-(oxiran-2-yl)ethyl]phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-methyl-5-[[4-[2-[4-[2-(oxiran-2-yl)ethyl]phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazolidin-2-one (CID 123239201) is 3-methyl-5-[[4-[2-[4-[2-(oxiran-2-yl)ethyl]phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-methyl-5-[[4-[2-[4-[2-(oxiran-2-yl)ethyl]phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-methyl-5-[[4-[2-[4-[2-(oxiran-2-yl)ethyl]phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazolidin-2-one is CN1CC(COc2ccc(C(C)(C)c3ccc(CCC4CO4)cc3)cc2)OC1=O.
What is the InChIKey of 3-methyl-5-[[4-[2-[4-[2-(oxiran-2-yl)ethyl]phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazolidin-2-one?
The InChIKey is ROMDMRXVUIZBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO4/c1-24(2,18-7-4-17(5-8-18)6-11-21-15-28-21)19-9-12-20(13-10-19)27-16-22-14-25(3)23(26)29-22/h4-5,7-10,12-13,21-22H,6,11,14-16H2,1-3H3.
What are the key properties of 3-methyl-5-[[4-[2-[4-[2-(oxiran-2-yl)ethyl]phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazolidin-2-one?
3-methyl-5-[[4-[2-[4-[2-(oxiran-2-yl)ethyl]phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazolidin-2-one has a molecular weight of 395.50 g/mol, XLogP of 4.17, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[[4-[2-[4-[2-(oxiran-2-yl)ethyl]phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 123239201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).