(4S,5R)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-5-(phenylmethoxymethyl)-1,3-oxazolidine

C23H20ClF2NO2 — CID 141210074

IUPAC(4S,5R)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-5-(phenylmethoxymethyl)-1,3-oxazolidine
SMILESFc1cc(F)cc([C@H]2[C@H](COCc3ccccc3)OCN2c2ccc(Cl)cc2)c1
InChIInChI=1S/C23H20ClF2NO2/c24-18-6-8-21(9-7-18)27-15-29-22(14-28-13-16-4-2-1-3-5-16)23(27)17-10-19(25)12-20(26)11-17/h1-12,22-23H,13-15H2/t22-,23-/m0/s1
InChIKeyZERQOZJLSLWSDH-GOTSBHOMSA-N
MW415.87 g/mol
LogP5.74
Rot. Bonds6

About (4S,5R)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-5-(phenylmethoxymethyl)-1,3-oxazolidine

(4S,5R)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-5-(phenylmethoxymethyl)-1,3-oxazolidine (PubChem CID 141210074) has the molecular formula C23H20ClF2NO2 and a molecular weight of 415.87 g/mol. Its IUPAC name is (4S,5R)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-5-(phenylmethoxymethyl)-1,3-oxazolidine.

Molecular Properties

Compound Name(4S,5R)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-5-(phenylmethoxymethyl)-1,3-oxazolidine
PubChem CID141210074
Molecular FormulaC23H20ClF2NO2
Molecular Weight415.87 g/mol
Exact Mass415.12
IUPAC Name(4S,5R)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-5-(phenylmethoxymethyl)-1,3-oxazolidine
SMILESFc1cc(F)cc([C@H]2[C@H](COCc3ccccc3)OCN2c2ccc(Cl)cc2)c1
InChIInChI=1S/C23H20ClF2NO2/c24-18-6-8-21(9-7-18)27-15-29-22(14-28-13-16-4-2-1-3-5-16)23(27)17-10-19(25)12-20(26)11-17/h1-12,22-23H,13-15H2/t22-,23-/m0/s1
InChIKeyZERQOZJLSLWSDH-GOTSBHOMSA-N
XLogP5.74
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.87
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4S,5R)-3-(4-chlorophenyl)-5-[(4-fluorophenyl)methoxymethyl]-4-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 24947444
4-fluoro-2-(phenylmethoxymethyl)oxolane-3,4-diol
CID 142669372
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(2R,3R,4R,5R,6R)-6-[(4-chlorophenyl)methoxymethyl]-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol
CID 22956578
(4R,5S)-2,2-dimethyl-4-[(2R)-oxiran-2-yl]-5-(phenylmethoxymethyl)-1,3-dioxolane
CID 11173104
(2R)-4-chloro-5-fluoro-2-(phenylmethoxymethyl)-2,3-dihydrofuran
CID 101027605
(2R,3R,4R,5R,6R)-2-(3-chloro-5-methylphenyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 150893456
(2S,3R,4S,5R)-2-[(E)-2-(4-chlorophenyl)ethenyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 162624644
(2R,5R)-1-benzyl-2,5-bis(phenylmethoxymethyl)pyrrolidine
CID 10501247
(3R,4R)-4-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-3-ol
CID 58859609
(3S,7S,8aS)-7-[(4-chlorophenyl)methylamino]-3-(phenylmethoxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 56852503
(3S,4R,5R,6R)-2-[5-(bromomethyl)-4-chloro-2-fluorophenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 53330621

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-5-(phenylmethoxymethyl)-1,3-oxazolidine?
The IUPAC name of (4S,5R)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-5-(phenylmethoxymethyl)-1,3-oxazolidine (CID 141210074) is (4S,5R)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-5-(phenylmethoxymethyl)-1,3-oxazolidine.
What is the SMILES notation for (4S,5R)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-5-(phenylmethoxymethyl)-1,3-oxazolidine?
The canonical SMILES for (4S,5R)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-5-(phenylmethoxymethyl)-1,3-oxazolidine is Fc1cc(F)cc([C@H]2[C@H](COCc3ccccc3)OCN2c2ccc(Cl)cc2)c1.
What is the InChIKey of (4S,5R)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-5-(phenylmethoxymethyl)-1,3-oxazolidine?
The InChIKey is ZERQOZJLSLWSDH-GOTSBHOMSA-N. The full InChI is InChI=1S/C23H20ClF2NO2/c24-18-6-8-21(9-7-18)27-15-29-22(14-28-13-16-4-2-1-3-5-16)23(27)17-10-19(25)12-20(26)11-17/h1-12,22-23H,13-15H2/t22-,23-/m0/s1.
What are the key properties of (4S,5R)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-5-(phenylmethoxymethyl)-1,3-oxazolidine?
(4S,5R)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-5-(phenylmethoxymethyl)-1,3-oxazolidine has a molecular weight of 415.87 g/mol, XLogP of 5.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-5-(phenylmethoxymethyl)-1,3-oxazolidine is sourced from PubChem (CID 141210074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).