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

C21H18F2INO4 — CID 71534792

IUPAC(4R)-3-[(3S,5R)-5-(2,4-difluorophenyl)-5-(iodomethyl)oxolane-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESO=C1OC[C@@H](c2ccccc2)N1C(=O)[C@@H]1CO[C@@](CI)(c2ccc(F)cc2F)C1
InChIInChI=1S/C21H18F2INO4/c22-15-6-7-16(17(23)8-15)21(12-24)9-14(10-29-21)19(26)25-18(11-28-20(25)27)13-4-2-1-3-5-13/h1-8,14,18H,9-12H2/t14-,18-,21-/m0/s1
InChIKeyMLPUPJUOCAMMHF-XQAUZQBESA-N
MW513.28 g/mol
LogP4.35
Rot. Bonds4

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

(4R)-3-[(3S,5R)-5-(2,4-difluorophenyl)-5-(iodomethyl)oxolane-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 71534792) has the molecular formula C21H18F2INO4 and a molecular weight of 513.28 g/mol. Its IUPAC name is (4R)-3-[(3S,5R)-5-(2,4-difluorophenyl)-5-(iodomethyl)oxolane-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-3-[(3S,5R)-5-(2,4-difluorophenyl)-5-(iodomethyl)oxolane-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one
PubChem CID71534792
Molecular FormulaC21H18F2INO4
Molecular Weight513.28 g/mol
Exact Mass513.02
IUPAC Name(4R)-3-[(3S,5R)-5-(2,4-difluorophenyl)-5-(iodomethyl)oxolane-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESO=C1OC[C@@H](c2ccccc2)N1C(=O)[C@@H]1CO[C@@](CI)(c2ccc(F)cc2F)C1
InChIInChI=1S/C21H18F2INO4/c22-15-6-7-16(17(23)8-15)21(12-24)9-14(10-29-21)19(26)25-18(11-28-20(25)27)13-4-2-1-3-5-13/h1-8,14,18H,9-12H2/t14-,18-,21-/m0/s1
InChIKeyMLPUPJUOCAMMHF-XQAUZQBESA-N
XLogP4.35
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.28
LogP ≤ 54.35
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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Frequently Asked Questions

What is the IUPAC name of (4R)-3-[(3S,5R)-5-(2,4-difluorophenyl)-5-(iodomethyl)oxolane-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-3-[(3S,5R)-5-(2,4-difluorophenyl)-5-(iodomethyl)oxolane-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one (CID 71534792) is (4R)-3-[(3S,5R)-5-(2,4-difluorophenyl)-5-(iodomethyl)oxolane-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-3-[(3S,5R)-5-(2,4-difluorophenyl)-5-(iodomethyl)oxolane-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-3-[(3S,5R)-5-(2,4-difluorophenyl)-5-(iodomethyl)oxolane-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one is O=C1OC[C@@H](c2ccccc2)N1C(=O)[C@@H]1CO[C@@](CI)(c2ccc(F)cc2F)C1.
What is the InChIKey of (4R)-3-[(3S,5R)-5-(2,4-difluorophenyl)-5-(iodomethyl)oxolane-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one?
The InChIKey is MLPUPJUOCAMMHF-XQAUZQBESA-N. The full InChI is InChI=1S/C21H18F2INO4/c22-15-6-7-16(17(23)8-15)21(12-24)9-14(10-29-21)19(26)25-18(11-28-20(25)27)13-4-2-1-3-5-13/h1-8,14,18H,9-12H2/t14-,18-,21-/m0/s1.
What are the key properties of (4R)-3-[(3S,5R)-5-(2,4-difluorophenyl)-5-(iodomethyl)oxolane-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one?
(4R)-3-[(3S,5R)-5-(2,4-difluorophenyl)-5-(iodomethyl)oxolane-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 513.28 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[(3S,5R)-5-(2,4-difluorophenyl)-5-(iodomethyl)oxolane-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 71534792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).