(2S,4R)-4-(4-bromophenyl)-2-hydroxy-6-phenyl-2-(trichloromethyl)-3,4-dihydropyran-5-carbonitrile

C19H13BrCl3NO2 — CID 53242235

IUPAC(2S,4R)-4-(4-bromophenyl)-2-hydroxy-6-phenyl-2-(trichloromethyl)-3,4-dihydropyran-5-carbonitrile
SMILESN#CC1=C(c2ccccc2)O[C@](O)(C(Cl)(Cl)Cl)C[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C19H13BrCl3NO2/c20-14-8-6-12(7-9-14)15-10-18(25,19(21,22)23)26-17(16(15)11-24)13-4-2-1-3-5-13/h1-9,15,25H,10H2/t15-,18+/m1/s1
InChIKeyCDVGSGIUURITJS-QAPCUYQASA-N
MW473.58 g/mol
LogP5.95
Rot. Bonds2

About (2S,4R)-4-(4-bromophenyl)-2-hydroxy-6-phenyl-2-(trichloromethyl)-3,4-dihydropyran-5-carbonitrile

(2S,4R)-4-(4-bromophenyl)-2-hydroxy-6-phenyl-2-(trichloromethyl)-3,4-dihydropyran-5-carbonitrile (PubChem CID 53242235) has the molecular formula C19H13BrCl3NO2 and a molecular weight of 473.58 g/mol. Its IUPAC name is (2S,4R)-4-(4-bromophenyl)-2-hydroxy-6-phenyl-2-(trichloromethyl)-3,4-dihydropyran-5-carbonitrile.

Molecular Properties

Compound Name(2S,4R)-4-(4-bromophenyl)-2-hydroxy-6-phenyl-2-(trichloromethyl)-3,4-dihydropyran-5-carbonitrile
PubChem CID53242235
Molecular FormulaC19H13BrCl3NO2
Molecular Weight473.58 g/mol
Exact Mass470.92
IUPAC Name(2S,4R)-4-(4-bromophenyl)-2-hydroxy-6-phenyl-2-(trichloromethyl)-3,4-dihydropyran-5-carbonitrile
SMILESN#CC1=C(c2ccccc2)O[C@](O)(C(Cl)(Cl)Cl)C[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C19H13BrCl3NO2/c20-14-8-6-12(7-9-14)15-10-18(25,19(21,22)23)26-17(16(15)11-24)13-4-2-1-3-5-13/h1-9,15,25H,10H2/t15-,18+/m1/s1
InChIKeyCDVGSGIUURITJS-QAPCUYQASA-N
XLogP5.95
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.58
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(4-bromophenyl)-2-hydroxy-6-phenyl-2-(trichloromethyl)-3,4-dihydropyran-5-carbonitrile?
The IUPAC name of (2S,4R)-4-(4-bromophenyl)-2-hydroxy-6-phenyl-2-(trichloromethyl)-3,4-dihydropyran-5-carbonitrile (CID 53242235) is (2S,4R)-4-(4-bromophenyl)-2-hydroxy-6-phenyl-2-(trichloromethyl)-3,4-dihydropyran-5-carbonitrile.
What is the SMILES notation for (2S,4R)-4-(4-bromophenyl)-2-hydroxy-6-phenyl-2-(trichloromethyl)-3,4-dihydropyran-5-carbonitrile?
The canonical SMILES for (2S,4R)-4-(4-bromophenyl)-2-hydroxy-6-phenyl-2-(trichloromethyl)-3,4-dihydropyran-5-carbonitrile is N#CC1=C(c2ccccc2)O[C@](O)(C(Cl)(Cl)Cl)C[C@@H]1c1ccc(Br)cc1.
What is the InChIKey of (2S,4R)-4-(4-bromophenyl)-2-hydroxy-6-phenyl-2-(trichloromethyl)-3,4-dihydropyran-5-carbonitrile?
The InChIKey is CDVGSGIUURITJS-QAPCUYQASA-N. The full InChI is InChI=1S/C19H13BrCl3NO2/c20-14-8-6-12(7-9-14)15-10-18(25,19(21,22)23)26-17(16(15)11-24)13-4-2-1-3-5-13/h1-9,15,25H,10H2/t15-,18+/m1/s1.
What are the key properties of (2S,4R)-4-(4-bromophenyl)-2-hydroxy-6-phenyl-2-(trichloromethyl)-3,4-dihydropyran-5-carbonitrile?
(2S,4R)-4-(4-bromophenyl)-2-hydroxy-6-phenyl-2-(trichloromethyl)-3,4-dihydropyran-5-carbonitrile has a molecular weight of 473.58 g/mol, XLogP of 5.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(4-bromophenyl)-2-hydroxy-6-phenyl-2-(trichloromethyl)-3,4-dihydropyran-5-carbonitrile is sourced from PubChem (CID 53242235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).