(4R)-4-benzyl-3-[(3S,5R)-5-(2,4-difluorophenyl)-5-(iodomethyl)oxolane-3-carbonyl]-1,3-oxazolidin-2-one

C22H20F2INO4 — CID 11114110

IUPAC(4R)-4-benzyl-3-[(3S,5R)-5-(2,4-difluorophenyl)-5-(iodomethyl)oxolane-3-carbonyl]-1,3-oxazolidin-2-one
SMILESO=C1OC[C@@H](Cc2ccccc2)N1C(=O)[C@@H]1CO[C@@](CI)(c2ccc(F)cc2F)C1
InChIInChI=1S/C22H20F2INO4/c23-16-6-7-18(19(24)9-16)22(13-25)10-15(11-30-22)20(27)26-17(12-29-21(26)28)8-14-4-2-1-3-5-14/h1-7,9,15,17H,8,10-13H2/t15-,17+,22-/m0/s1
InChIKeyYMSOCLFJURBZCV-JIGPKXGUSA-N
MW527.31 g/mol
LogP4.22
Rot. Bonds5

About (4R)-4-benzyl-3-[(3S,5R)-5-(2,4-difluorophenyl)-5-(iodomethyl)oxolane-3-carbonyl]-1,3-oxazolidin-2-one

(4R)-4-benzyl-3-[(3S,5R)-5-(2,4-difluorophenyl)-5-(iodomethyl)oxolane-3-carbonyl]-1,3-oxazolidin-2-one (PubChem CID 11114110) has the molecular formula C22H20F2INO4 and a molecular weight of 527.31 g/mol. Its IUPAC name is (4R)-4-benzyl-3-[(3S,5R)-5-(2,4-difluorophenyl)-5-(iodomethyl)oxolane-3-carbonyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-4-benzyl-3-[(3S,5R)-5-(2,4-difluorophenyl)-5-(iodomethyl)oxolane-3-carbonyl]-1,3-oxazolidin-2-one
PubChem CID11114110
Molecular FormulaC22H20F2INO4
Molecular Weight527.31 g/mol
Exact Mass527.04
IUPAC Name(4R)-4-benzyl-3-[(3S,5R)-5-(2,4-difluorophenyl)-5-(iodomethyl)oxolane-3-carbonyl]-1,3-oxazolidin-2-one
SMILESO=C1OC[C@@H](Cc2ccccc2)N1C(=O)[C@@H]1CO[C@@](CI)(c2ccc(F)cc2F)C1
InChIInChI=1S/C22H20F2INO4/c23-16-6-7-18(19(24)9-16)22(13-25)10-15(11-30-22)20(27)26-17(12-29-21(26)28)8-14-4-2-1-3-5-14/h1-7,9,15,17H,8,10-13H2/t15-,17+,22-/m0/s1
InChIKeyYMSOCLFJURBZCV-JIGPKXGUSA-N
XLogP4.22
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.31
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(4S)-3-[(2R)-4-(2,4-difluorophenyl)-2-(phenylmethoxymethyl)pent-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 15238249
(4R)-4-benzyl-3-[(2S)-2-[(2-fluoro-4-methylphenyl)methyl]-3-phenylmethoxypropanoyl]-1,3-oxazolidin-2-one
CID 21580032
(4S)-4-benzyl-3-[(2R)-2-phenyl-3-phenylmethoxypropanoyl]-1,3-oxazolidin-2-one
CID 86714918
(4S)-3-[(2R)-2-[(2R)-2-(2,4-Difluorophenyl)oxiranyl]-1-oxopropyl]-4-benzyl-2-oxazolidinone
CID 10362754
4-Benzyl-3-[2-[2-(2,4-difluorophenyl)oxiran-2-yl]propanoyl]-1,3-oxazolidin-2-one
CID 15196321
(4R,5S)-3-[(2S,5R)-6-(4-fluorophenyl)-2,5-dimethylcyclohex-3-ene-1-carbonyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 18635424
4-benzyl-3-[(2R)-2-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]propanoyl]-1,3-oxazolidin-2-one
CID 22874797
methyl (6R,7S,7aS)-6-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-7-(4-fluorophenyl)-3-oxohexahydro-1H-pyrrolizine-2-carboxylate
CID 24752719
(5S)-3-[(4S)-4-(4-fluorophenyl)pentanoyl]-5-phenyl-1,3-oxazolidin-2-one
CID 57697302
(5S)-3-[(6S)-6-(4-fluorophenyl)heptanoyl]-5-phenyl-1,3-oxazolidin-2-one
CID 57697315
(R)-3-(6-(4-fluoro-3-methylbenzyloxy)hexanoyl)-4-benzyloxazolidin-2-one
CID 59512592
(R)-3-((S)-2-(4-fluoro-3,5-dimethylbenzyl)-6-(4-fluoro-3-methylbenzyloxy)hexanoyl)-4-benzyloxazolidin-2-one
CID 59512593

Frequently Asked Questions

What is the IUPAC name of (4R)-4-benzyl-3-[(3S,5R)-5-(2,4-difluorophenyl)-5-(iodomethyl)oxolane-3-carbonyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-4-benzyl-3-[(3S,5R)-5-(2,4-difluorophenyl)-5-(iodomethyl)oxolane-3-carbonyl]-1,3-oxazolidin-2-one (CID 11114110) is (4R)-4-benzyl-3-[(3S,5R)-5-(2,4-difluorophenyl)-5-(iodomethyl)oxolane-3-carbonyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-4-benzyl-3-[(3S,5R)-5-(2,4-difluorophenyl)-5-(iodomethyl)oxolane-3-carbonyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-4-benzyl-3-[(3S,5R)-5-(2,4-difluorophenyl)-5-(iodomethyl)oxolane-3-carbonyl]-1,3-oxazolidin-2-one is O=C1OC[C@@H](Cc2ccccc2)N1C(=O)[C@@H]1CO[C@@](CI)(c2ccc(F)cc2F)C1.
What is the InChIKey of (4R)-4-benzyl-3-[(3S,5R)-5-(2,4-difluorophenyl)-5-(iodomethyl)oxolane-3-carbonyl]-1,3-oxazolidin-2-one?
The InChIKey is YMSOCLFJURBZCV-JIGPKXGUSA-N. The full InChI is InChI=1S/C22H20F2INO4/c23-16-6-7-18(19(24)9-16)22(13-25)10-15(11-30-22)20(27)26-17(12-29-21(26)28)8-14-4-2-1-3-5-14/h1-7,9,15,17H,8,10-13H2/t15-,17+,22-/m0/s1.
What are the key properties of (4R)-4-benzyl-3-[(3S,5R)-5-(2,4-difluorophenyl)-5-(iodomethyl)oxolane-3-carbonyl]-1,3-oxazolidin-2-one?
(4R)-4-benzyl-3-[(3S,5R)-5-(2,4-difluorophenyl)-5-(iodomethyl)oxolane-3-carbonyl]-1,3-oxazolidin-2-one has a molecular weight of 527.31 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-benzyl-3-[(3S,5R)-5-(2,4-difluorophenyl)-5-(iodomethyl)oxolane-3-carbonyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 11114110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).