(2S,3R,4S)-4-(4-bromophenyl)-2-hydroxy-3-methyl-6-phenyl-3,4-dihydro-2H-pyran-5-carbonitrile

C19H16BrNO2 — CID 139182521

IUPAC(2S,3R,4S)-4-(4-bromophenyl)-2-hydroxy-3-methyl-6-phenyl-3,4-dihydro-2H-pyran-5-carbonitrile
SMILESC[C@@H]1[C@@H](c2ccc(Br)cc2)C(C#N)=C(c2ccccc2)O[C@@H]1O
InChIInChI=1S/C19H16BrNO2/c1-12-17(13-7-9-15(20)10-8-13)16(11-21)18(23-19(12)22)14-5-3-2-4-6-14/h2-10,12,17,19,22H,1H3/t12-,17+,19+/m1/s1
InChIKeyOCIYDGOBTUDSEU-LWLIDHTLSA-N
MW370.25 g/mol
LogP4.45
Rot. Bonds2

About (2S,3R,4S)-4-(4-bromophenyl)-2-hydroxy-3-methyl-6-phenyl-3,4-dihydro-2H-pyran-5-carbonitrile

(2S,3R,4S)-4-(4-bromophenyl)-2-hydroxy-3-methyl-6-phenyl-3,4-dihydro-2H-pyran-5-carbonitrile (PubChem CID 139182521) has the molecular formula C19H16BrNO2 and a molecular weight of 370.25 g/mol. Its IUPAC name is (2S,3R,4S)-4-(4-bromophenyl)-2-hydroxy-3-methyl-6-phenyl-3,4-dihydro-2H-pyran-5-carbonitrile.

Molecular Properties

Compound Name(2S,3R,4S)-4-(4-bromophenyl)-2-hydroxy-3-methyl-6-phenyl-3,4-dihydro-2H-pyran-5-carbonitrile
PubChem CID139182521
Molecular FormulaC19H16BrNO2
Molecular Weight370.25 g/mol
Exact Mass369.04
IUPAC Name(2S,3R,4S)-4-(4-bromophenyl)-2-hydroxy-3-methyl-6-phenyl-3,4-dihydro-2H-pyran-5-carbonitrile
SMILESC[C@@H]1[C@@H](c2ccc(Br)cc2)C(C#N)=C(c2ccccc2)O[C@@H]1O
InChIInChI=1S/C19H16BrNO2/c1-12-17(13-7-9-15(20)10-8-13)16(11-21)18(23-19(12)22)14-5-3-2-4-6-14/h2-10,12,17,19,22H,1H3/t12-,17+,19+/m1/s1
InChIKeyOCIYDGOBTUDSEU-LWLIDHTLSA-N
XLogP4.45
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.25
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-4-(4-bromophenyl)-2-hydroxy-3-methyl-6-phenyl-3,4-dihydro-2H-pyran-5-carbonitrile?
The IUPAC name of (2S,3R,4S)-4-(4-bromophenyl)-2-hydroxy-3-methyl-6-phenyl-3,4-dihydro-2H-pyran-5-carbonitrile (CID 139182521) is (2S,3R,4S)-4-(4-bromophenyl)-2-hydroxy-3-methyl-6-phenyl-3,4-dihydro-2H-pyran-5-carbonitrile.
What is the SMILES notation for (2S,3R,4S)-4-(4-bromophenyl)-2-hydroxy-3-methyl-6-phenyl-3,4-dihydro-2H-pyran-5-carbonitrile?
The canonical SMILES for (2S,3R,4S)-4-(4-bromophenyl)-2-hydroxy-3-methyl-6-phenyl-3,4-dihydro-2H-pyran-5-carbonitrile is C[C@@H]1[C@@H](c2ccc(Br)cc2)C(C#N)=C(c2ccccc2)O[C@@H]1O.
What is the InChIKey of (2S,3R,4S)-4-(4-bromophenyl)-2-hydroxy-3-methyl-6-phenyl-3,4-dihydro-2H-pyran-5-carbonitrile?
The InChIKey is OCIYDGOBTUDSEU-LWLIDHTLSA-N. The full InChI is InChI=1S/C19H16BrNO2/c1-12-17(13-7-9-15(20)10-8-13)16(11-21)18(23-19(12)22)14-5-3-2-4-6-14/h2-10,12,17,19,22H,1H3/t12-,17+,19+/m1/s1.
What are the key properties of (2S,3R,4S)-4-(4-bromophenyl)-2-hydroxy-3-methyl-6-phenyl-3,4-dihydro-2H-pyran-5-carbonitrile?
(2S,3R,4S)-4-(4-bromophenyl)-2-hydroxy-3-methyl-6-phenyl-3,4-dihydro-2H-pyran-5-carbonitrile has a molecular weight of 370.25 g/mol, XLogP of 4.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-4-(4-bromophenyl)-2-hydroxy-3-methyl-6-phenyl-3,4-dihydro-2H-pyran-5-carbonitrile is sourced from PubChem (CID 139182521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).