(4S)-3-[2-[(2S,6S)-4-(4-chlorophenyl)-2,6-dimethyloxan-4-yl]acetyl]-4-phenyl-1,3-oxazolidin-2-one

C24H26ClNO4 — CID 140721215

IUPAC(4S)-3-[2-[(2S,6S)-4-(4-chlorophenyl)-2,6-dimethyloxan-4-yl]acetyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESC[C@H]1CC(CC(=O)N2C(=O)OC[C@@H]2c2ccccc2)(c2ccc(Cl)cc2)C[C@H](C)O1
InChIInChI=1S/C24H26ClNO4/c1-16-12-24(13-17(2)30-16,19-8-10-20(25)11-9-19)14-22(27)26-21(15-29-23(26)28)18-6-4-3-5-7-18/h3-11,16-17,21H,12-15H2,1-2H3/t16-,17-,21+/m0/s1
InChIKeyPXASAQSACOCGLY-XGHQBKJUSA-N
MW427.93 g/mol
LogP5.28
Rot. Bonds4

About (4S)-3-[2-[(2S,6S)-4-(4-chlorophenyl)-2,6-dimethyloxan-4-yl]acetyl]-4-phenyl-1,3-oxazolidin-2-one

(4S)-3-[2-[(2S,6S)-4-(4-chlorophenyl)-2,6-dimethyloxan-4-yl]acetyl]-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 140721215) has the molecular formula C24H26ClNO4 and a molecular weight of 427.93 g/mol. Its IUPAC name is (4S)-3-[2-[(2S,6S)-4-(4-chlorophenyl)-2,6-dimethyloxan-4-yl]acetyl]-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[2-[(2S,6S)-4-(4-chlorophenyl)-2,6-dimethyloxan-4-yl]acetyl]-4-phenyl-1,3-oxazolidin-2-one
PubChem CID140721215
Molecular FormulaC24H26ClNO4
Molecular Weight427.93 g/mol
Exact Mass427.16
IUPAC Name(4S)-3-[2-[(2S,6S)-4-(4-chlorophenyl)-2,6-dimethyloxan-4-yl]acetyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESC[C@H]1CC(CC(=O)N2C(=O)OC[C@@H]2c2ccccc2)(c2ccc(Cl)cc2)C[C@H](C)O1
InChIInChI=1S/C24H26ClNO4/c1-16-12-24(13-17(2)30-16,19-8-10-20(25)11-9-19)14-22(27)26-21(15-29-23(26)28)18-6-4-3-5-7-18/h3-11,16-17,21H,12-15H2,1-2H3/t16-,17-,21+/m0/s1
InChIKeyPXASAQSACOCGLY-XGHQBKJUSA-N
XLogP5.28
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.93
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-3-[(3S)-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 134956973
(4S)-3-[(3S)-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 134957330
(S)-3-((S)-3-(4-Chlorophenyl)-3-(3-fluorophenyl)propanoyl)-4-phenyloxazolidin-2-one
CID 117845650
3-[3-(4-Chlorophenyl)-3-(3-fluorophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 117845654
(S)-3-((R)-3-(4-chlorophenyl)-4-(4-fluorophenyl)butanoyl)-4-phenyloxazolidin-2-one
CID 117845870
3-[3-(4-Chlorophenyl)-4-(4-fluorophenyl)butanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 117845873
(4S)-3-[(2R)-3-(4-chloro-3-fluorophenyl)-2-(3-fluorophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 118163652
(4R)-3-[(3R)-3-(4-chlorophenyl)-3-[2-(2,2,2-trifluoroethyl)oxan-4-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 118366823
(4S)-3-[(2S,3R)-2-azido-3-(4-chlorophenyl)-3-[(2R,4S)-2-(2,2,2-trifluoroethyl)oxan-4-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 118373452
(4S)-3-[(3R)-3-(4-chlorophenyl)-3-[(2R,4S)-2-(2,2,2-trifluoroethyl)oxan-4-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 118373700
(4R)-3-[(3R)-3-(4-chlorophenyl)-3-[(2R,4S)-2-(2,2,2-trifluoroethyl)oxan-4-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 118373795
(4S)-3-[(3R)-3-(4-chloro-3-fluorophenyl)-3-(3-fluorophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 122601412

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[2-[(2S,6S)-4-(4-chlorophenyl)-2,6-dimethyloxan-4-yl]acetyl]-4-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[2-[(2S,6S)-4-(4-chlorophenyl)-2,6-dimethyloxan-4-yl]acetyl]-4-phenyl-1,3-oxazolidin-2-one (CID 140721215) is (4S)-3-[2-[(2S,6S)-4-(4-chlorophenyl)-2,6-dimethyloxan-4-yl]acetyl]-4-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[2-[(2S,6S)-4-(4-chlorophenyl)-2,6-dimethyloxan-4-yl]acetyl]-4-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[2-[(2S,6S)-4-(4-chlorophenyl)-2,6-dimethyloxan-4-yl]acetyl]-4-phenyl-1,3-oxazolidin-2-one is C[C@H]1CC(CC(=O)N2C(=O)OC[C@@H]2c2ccccc2)(c2ccc(Cl)cc2)C[C@H](C)O1.
What is the InChIKey of (4S)-3-[2-[(2S,6S)-4-(4-chlorophenyl)-2,6-dimethyloxan-4-yl]acetyl]-4-phenyl-1,3-oxazolidin-2-one?
The InChIKey is PXASAQSACOCGLY-XGHQBKJUSA-N. The full InChI is InChI=1S/C24H26ClNO4/c1-16-12-24(13-17(2)30-16,19-8-10-20(25)11-9-19)14-22(27)26-21(15-29-23(26)28)18-6-4-3-5-7-18/h3-11,16-17,21H,12-15H2,1-2H3/t16-,17-,21+/m0/s1.
What are the key properties of (4S)-3-[2-[(2S,6S)-4-(4-chlorophenyl)-2,6-dimethyloxan-4-yl]acetyl]-4-phenyl-1,3-oxazolidin-2-one?
(4S)-3-[2-[(2S,6S)-4-(4-chlorophenyl)-2,6-dimethyloxan-4-yl]acetyl]-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 427.93 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[2-[(2S,6S)-4-(4-chlorophenyl)-2,6-dimethyloxan-4-yl]acetyl]-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 140721215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).