(4R,5S)-3-[4-(dimethylamino)phenyl]-5-(hydroxymethyl)-4-(4-phenylmethoxyphenyl)-1,3-oxazolidin-2-one

C25H26N2O4 — CID 91012413

IUPAC(4R,5S)-3-[4-(dimethylamino)phenyl]-5-(hydroxymethyl)-4-(4-phenylmethoxyphenyl)-1,3-oxazolidin-2-one
SMILESCN(C)c1ccc(N2C(=O)O[C@H](CO)[C@H]2c2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C25H26N2O4/c1-26(2)20-10-12-21(13-11-20)27-24(23(16-28)31-25(27)29)19-8-14-22(15-9-19)30-17-18-6-4-3-5-7-18/h3-15,23-24,28H,16-17H2,1-2H3/t23-,24-/m1/s1
InChIKeyUKJVPAPSFAFDLE-DNQXCXABSA-N
MW418.49 g/mol
LogP4.39
Rot. Bonds7

About (4R,5S)-3-[4-(dimethylamino)phenyl]-5-(hydroxymethyl)-4-(4-phenylmethoxyphenyl)-1,3-oxazolidin-2-one

(4R,5S)-3-[4-(dimethylamino)phenyl]-5-(hydroxymethyl)-4-(4-phenylmethoxyphenyl)-1,3-oxazolidin-2-one (PubChem CID 91012413) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is (4R,5S)-3-[4-(dimethylamino)phenyl]-5-(hydroxymethyl)-4-(4-phenylmethoxyphenyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-3-[4-(dimethylamino)phenyl]-5-(hydroxymethyl)-4-(4-phenylmethoxyphenyl)-1,3-oxazolidin-2-one
PubChem CID91012413
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Name(4R,5S)-3-[4-(dimethylamino)phenyl]-5-(hydroxymethyl)-4-(4-phenylmethoxyphenyl)-1,3-oxazolidin-2-one
SMILESCN(C)c1ccc(N2C(=O)O[C@H](CO)[C@H]2c2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C25H26N2O4/c1-26(2)20-10-12-21(13-11-20)27-24(23(16-28)31-25(27)29)19-8-14-22(15-9-19)30-17-18-6-4-3-5-7-18/h3-15,23-24,28H,16-17H2,1-2H3/t23-,24-/m1/s1
InChIKeyUKJVPAPSFAFDLE-DNQXCXABSA-N
XLogP4.39
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(4R,5S)-5-(hydroxymethyl)-3-phenyl-4-(4-phenylmethoxyphenyl)-1,3-oxazolidin-2-one
CID 69124656
(4R,5R)-3-(4-fluorophenyl)-5-[3-(4-fluorophenyl)-3-oxopropyl]-4-(4-phenylmethoxyphenyl)-1,3-oxazolidin-2-one
CID 11555334
ethyl (4S,5R)-3-(4-fluorophenyl)-2-oxo-4-(4-phenylmethoxyphenyl)-1,3-oxazolidine-5-carboxylate
CID 54672052
(4R)-3,4-bis(4-methoxyphenyl)-5-(3-phenylpropyl)-1,3-oxazolidin-2-one
CID 25064172
4-[(4R,5S)-5-(hydroxymethyl)-4-(4-hydroxyphenyl)-2-oxo-1,3-oxazolidin-3-yl]benzonitrile
CID 69124709
(4R,5S)-5-(hydroxymethyl)-4-(4-phenylmethoxyphenyl)-1,3-oxazolidin-2-one
CID 24993379
(5S)-5-[(4-fluorophenoxy)methyl]-3-(4-fluorophenyl)-4-(4-hydroxyphenyl)-1,3-oxazolidin-2-one
CID 71069170
4-(4-chlorophenyl)-2-phenyl-3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazolidin-5-one
CID 4285693
(5R)-5-(hydroxymethyl)-3-(4-phenylmethoxyphenyl)-1,3-oxazolidin-2-one
CID 11109337
2-[2-[4-(dimethylamino)phenyl]-1-(4-ethoxyphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione
CID 15992837
5-(1-hydroxy-3-phenylpropyl)-3,4-bis(4-methoxyphenyl)-1,3-oxazolidin-2-one
CID 69170299
(3R,4S)-1-(4-fluorophenyl)-3-[(Z)-3-(4-fluorophenyl)-4-hydroxybut-2-enyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one
CID 50923865

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-3-[4-(dimethylamino)phenyl]-5-(hydroxymethyl)-4-(4-phenylmethoxyphenyl)-1,3-oxazolidin-2-one?
The IUPAC name of (4R,5S)-3-[4-(dimethylamino)phenyl]-5-(hydroxymethyl)-4-(4-phenylmethoxyphenyl)-1,3-oxazolidin-2-one (CID 91012413) is (4R,5S)-3-[4-(dimethylamino)phenyl]-5-(hydroxymethyl)-4-(4-phenylmethoxyphenyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R,5S)-3-[4-(dimethylamino)phenyl]-5-(hydroxymethyl)-4-(4-phenylmethoxyphenyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (4R,5S)-3-[4-(dimethylamino)phenyl]-5-(hydroxymethyl)-4-(4-phenylmethoxyphenyl)-1,3-oxazolidin-2-one is CN(C)c1ccc(N2C(=O)O[C@H](CO)[C@H]2c2ccc(OCc3ccccc3)cc2)cc1.
What is the InChIKey of (4R,5S)-3-[4-(dimethylamino)phenyl]-5-(hydroxymethyl)-4-(4-phenylmethoxyphenyl)-1,3-oxazolidin-2-one?
The InChIKey is UKJVPAPSFAFDLE-DNQXCXABSA-N. The full InChI is InChI=1S/C25H26N2O4/c1-26(2)20-10-12-21(13-11-20)27-24(23(16-28)31-25(27)29)19-8-14-22(15-9-19)30-17-18-6-4-3-5-7-18/h3-15,23-24,28H,16-17H2,1-2H3/t23-,24-/m1/s1.
What are the key properties of (4R,5S)-3-[4-(dimethylamino)phenyl]-5-(hydroxymethyl)-4-(4-phenylmethoxyphenyl)-1,3-oxazolidin-2-one?
(4R,5S)-3-[4-(dimethylamino)phenyl]-5-(hydroxymethyl)-4-(4-phenylmethoxyphenyl)-1,3-oxazolidin-2-one has a molecular weight of 418.49 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-3-[4-(dimethylamino)phenyl]-5-(hydroxymethyl)-4-(4-phenylmethoxyphenyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 91012413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).