3-[(2R,3R)-1-[(2,4-dimethoxyphenyl)methyl]-2-(hydroxymethyl)-4-oxoazetidin-3-yl]-4,5-diphenyl-1,3-oxazol-2-one

C28H26N2O6 — CID 70578463

IUPAC3-[(2R,3R)-1-[(2,4-dimethoxyphenyl)methyl]-2-(hydroxymethyl)-4-oxoazetidin-3-yl]-4,5-diphenyl-1,3-oxazol-2-one
SMILESCOc1ccc(CN2C(=O)[C@H](n3c(-c4ccccc4)c(-c4ccccc4)oc3=O)[C@@H]2CO)c(OC)c1
InChIInChI=1S/C28H26N2O6/c1-34-21-14-13-20(23(15-21)35-2)16-29-22(17-31)25(27(29)32)30-24(18-9-5-3-6-10-18)26(36-28(30)33)19-11-7-4-8-12-19/h3-15,22,25,31H,16-17H2,1-2H3/t22-,25+/m0/s1
InChIKeyCSFDTUTTYAGFNQ-WIOPSUGQSA-N
MW486.52 g/mol
LogP3.74
Rot. Bonds8

About 3-[(2R,3R)-1-[(2,4-dimethoxyphenyl)methyl]-2-(hydroxymethyl)-4-oxoazetidin-3-yl]-4,5-diphenyl-1,3-oxazol-2-one

3-[(2R,3R)-1-[(2,4-dimethoxyphenyl)methyl]-2-(hydroxymethyl)-4-oxoazetidin-3-yl]-4,5-diphenyl-1,3-oxazol-2-one (PubChem CID 70578463) has the molecular formula C28H26N2O6 and a molecular weight of 486.52 g/mol. Its IUPAC name is 3-[(2R,3R)-1-[(2,4-dimethoxyphenyl)methyl]-2-(hydroxymethyl)-4-oxoazetidin-3-yl]-4,5-diphenyl-1,3-oxazol-2-one.

Molecular Properties

Compound Name3-[(2R,3R)-1-[(2,4-dimethoxyphenyl)methyl]-2-(hydroxymethyl)-4-oxoazetidin-3-yl]-4,5-diphenyl-1,3-oxazol-2-one
PubChem CID70578463
Molecular FormulaC28H26N2O6
Molecular Weight486.52 g/mol
Exact Mass486.18
IUPAC Name3-[(2R,3R)-1-[(2,4-dimethoxyphenyl)methyl]-2-(hydroxymethyl)-4-oxoazetidin-3-yl]-4,5-diphenyl-1,3-oxazol-2-one
SMILESCOc1ccc(CN2C(=O)[C@H](n3c(-c4ccccc4)c(-c4ccccc4)oc3=O)[C@@H]2CO)c(OC)c1
InChIInChI=1S/C28H26N2O6/c1-34-21-14-13-20(23(15-21)35-2)16-29-22(17-31)25(27(29)32)30-24(18-9-5-3-6-10-18)26(36-28(30)33)19-11-7-4-8-12-19/h3-15,22,25,31H,16-17H2,1-2H3/t22-,25+/m0/s1
InChIKeyCSFDTUTTYAGFNQ-WIOPSUGQSA-N
XLogP3.74
TPSA94.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3R)-1-[(2,4-dimethoxyphenyl)methyl]-2-(hydroxymethyl)-4-oxoazetidin-3-yl]-4,5-diphenyl-1,3-oxazol-2-one?
The IUPAC name of 3-[(2R,3R)-1-[(2,4-dimethoxyphenyl)methyl]-2-(hydroxymethyl)-4-oxoazetidin-3-yl]-4,5-diphenyl-1,3-oxazol-2-one (CID 70578463) is 3-[(2R,3R)-1-[(2,4-dimethoxyphenyl)methyl]-2-(hydroxymethyl)-4-oxoazetidin-3-yl]-4,5-diphenyl-1,3-oxazol-2-one.
What is the SMILES notation for 3-[(2R,3R)-1-[(2,4-dimethoxyphenyl)methyl]-2-(hydroxymethyl)-4-oxoazetidin-3-yl]-4,5-diphenyl-1,3-oxazol-2-one?
The canonical SMILES for 3-[(2R,3R)-1-[(2,4-dimethoxyphenyl)methyl]-2-(hydroxymethyl)-4-oxoazetidin-3-yl]-4,5-diphenyl-1,3-oxazol-2-one is COc1ccc(CN2C(=O)[C@H](n3c(-c4ccccc4)c(-c4ccccc4)oc3=O)[C@@H]2CO)c(OC)c1.
What is the InChIKey of 3-[(2R,3R)-1-[(2,4-dimethoxyphenyl)methyl]-2-(hydroxymethyl)-4-oxoazetidin-3-yl]-4,5-diphenyl-1,3-oxazol-2-one?
The InChIKey is CSFDTUTTYAGFNQ-WIOPSUGQSA-N. The full InChI is InChI=1S/C28H26N2O6/c1-34-21-14-13-20(23(15-21)35-2)16-29-22(17-31)25(27(29)32)30-24(18-9-5-3-6-10-18)26(36-28(30)33)19-11-7-4-8-12-19/h3-15,22,25,31H,16-17H2,1-2H3/t22-,25+/m0/s1.
What are the key properties of 3-[(2R,3R)-1-[(2,4-dimethoxyphenyl)methyl]-2-(hydroxymethyl)-4-oxoazetidin-3-yl]-4,5-diphenyl-1,3-oxazol-2-one?
3-[(2R,3R)-1-[(2,4-dimethoxyphenyl)methyl]-2-(hydroxymethyl)-4-oxoazetidin-3-yl]-4,5-diphenyl-1,3-oxazol-2-one has a molecular weight of 486.52 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3R)-1-[(2,4-dimethoxyphenyl)methyl]-2-(hydroxymethyl)-4-oxoazetidin-3-yl]-4,5-diphenyl-1,3-oxazol-2-one is sourced from PubChem (CID 70578463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).