5-[[4-[2-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]-2,6-dimethylphenoxy]methyl]-3-methyl-1,3-oxazolidin-2-one

About 5-[[4-[2-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]-2,6-dimethylphenoxy]methyl]-3-methyl-1,3-oxazolidin-2-one

5-[[4-[2-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]-2,6-dimethylphenoxy]methyl]-3-methyl-1,3-oxazolidin-2-one (PubChem CID 130417530) has the molecular formula C27H35NO5 and a molecular weight of 453.58 g/mol. Its IUPAC name is 5-[[4-[2-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]-2,6-dimethylphenoxy]methyl]-3-methyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name	5-[[4-[2-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]-2,6-dimethylphenoxy]methyl]-3-methyl-1,3-oxazolidin-2-one
PubChem CID	130417530
Molecular Formula	C27H35NO5
Molecular Weight	453.58 g/mol
Exact Mass	453.25
IUPAC Name	5-[[4-[2-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]-2,6-dimethylphenoxy]methyl]-3-methyl-1,3-oxazolidin-2-one
SMILES	Cc1cc(C(C)(C)c2cc(C)c(OCC3CN(C)C(=O)O3)c(C)c2)cc(C)c1OCC1CO1
InChI	InChI=1S/C27H35NO5/c1-16-8-20(9-17(2)24(16)31-13-22-12-28(7)26(29)33-22)27(5,6)21-10-18(3)25(19(4)11-21)32-15-23-14-30-23/h8-11,22-23H,12-15H2,1-7H3
InChIKey	PYGPQDLVENYTNI-UHFFFAOYSA-N
XLogP	4.85
TPSA	60.53 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	8
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.58
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]-2,6-dimethylphenoxy]methyl]-3-methyl-1,3-oxazolidin-2-one?

The IUPAC name of 5-[[4-[2-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]-2,6-dimethylphenoxy]methyl]-3-methyl-1,3-oxazolidin-2-one (CID 130417530) is 5-[[4-[2-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]-2,6-dimethylphenoxy]methyl]-3-methyl-1,3-oxazolidin-2-one.

What is the SMILES notation for 5-[[4-[2-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]-2,6-dimethylphenoxy]methyl]-3-methyl-1,3-oxazolidin-2-one?

The canonical SMILES for 5-[[4-[2-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]-2,6-dimethylphenoxy]methyl]-3-methyl-1,3-oxazolidin-2-one is Cc1cc(C(C)(C)c2cc(C)c(OCC3CN(C)C(=O)O3)c(C)c2)cc(C)c1OCC1CO1.

What is the InChIKey of 5-[[4-[2-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]-2,6-dimethylphenoxy]methyl]-3-methyl-1,3-oxazolidin-2-one?

The InChIKey is PYGPQDLVENYTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO5/c1-16-8-20(9-17(2)24(16)31-13-22-12-28(7)26(29)33-22)27(5,6)21-10-18(3)25(19(4)11-21)32-15-23-14-30-23/h8-11,22-23H,12-15H2,1-7H3.

What are the key properties of 5-[[4-[2-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]-2,6-dimethylphenoxy]methyl]-3-methyl-1,3-oxazolidin-2-one?

5-[[4-[2-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]-2,6-dimethylphenoxy]methyl]-3-methyl-1,3-oxazolidin-2-one has a molecular weight of 453.58 g/mol, XLogP of 4.85, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[2-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]-2,6-dimethylphenoxy]methyl]-3-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 130417530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).