2-[(4-bromophenyl)methyl]-4-[(2S,3R,4R,5S,6E)-3,4,5-trihydroxy-6-(hydroxymethylidene)oxan-2-yl]benzonitrile

C20H18BrNO5 — CID 163568039

IUPAC2-[(4-bromophenyl)methyl]-4-[(2S,3R,4R,5S,6E)-3,4,5-trihydroxy-6-(hydroxymethylidene)oxan-2-yl]benzonitrile
SMILESN#Cc1ccc([C@@H]2O/C(=C/O)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(Br)cc1
InChIInChI=1S/C20H18BrNO5/c21-15-5-1-11(2-6-15)7-14-8-12(3-4-13(14)9-22)20-19(26)18(25)17(24)16(10-23)27-20/h1-6,8,10,17-20,23-26H,7H2/b16-10+/t17-,18+,19-,20+/m1/s1
InChIKeyFWWNIBALIAKHAB-ILWBXEGPSA-N
MW432.27 g/mol
LogP2.46
Rot. Bonds3

About 2-[(4-bromophenyl)methyl]-4-[(2S,3R,4R,5S,6E)-3,4,5-trihydroxy-6-(hydroxymethylidene)oxan-2-yl]benzonitrile

2-[(4-bromophenyl)methyl]-4-[(2S,3R,4R,5S,6E)-3,4,5-trihydroxy-6-(hydroxymethylidene)oxan-2-yl]benzonitrile (PubChem CID 163568039) has the molecular formula C20H18BrNO5 and a molecular weight of 432.27 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-4-[(2S,3R,4R,5S,6E)-3,4,5-trihydroxy-6-(hydroxymethylidene)oxan-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-4-[(2S,3R,4R,5S,6E)-3,4,5-trihydroxy-6-(hydroxymethylidene)oxan-2-yl]benzonitrile
PubChem CID163568039
Molecular FormulaC20H18BrNO5
Molecular Weight432.27 g/mol
Exact Mass431.04
IUPAC Name2-[(4-bromophenyl)methyl]-4-[(2S,3R,4R,5S,6E)-3,4,5-trihydroxy-6-(hydroxymethylidene)oxan-2-yl]benzonitrile
SMILESN#Cc1ccc([C@@H]2O/C(=C/O)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(Br)cc1
InChIInChI=1S/C20H18BrNO5/c21-15-5-1-11(2-6-15)7-14-8-12(3-4-13(14)9-22)20-19(26)18(25)17(24)16(10-23)27-20/h1-6,8,10,17-20,23-26H,7H2/b16-10+/t17-,18+,19-,20+/m1/s1
InChIKeyFWWNIBALIAKHAB-ILWBXEGPSA-N
XLogP2.46
TPSA113.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.27
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(hydroxymethyl)phenyl]methyl]-4-[(2S,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 143574228
2-benzyl-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 24771636
2-[(4-cyclopropylphenyl)methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 24862817
2-[(4-methylsulfonylphenyl)methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 24862899
2-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-4-[(2S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 24867204
2-[(4-cyclopentylphenyl)methyl]-4-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 143526179
2-[[4-(2-hydroxy-2-methylpropyl)phenyl]methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 24771687
2-[[4-(2-methylcyclopropyl)phenyl]methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 154984573
2-[[4-(1-hydroxycyclopropyl)phenyl]methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 24862894
2-[(4-propan-2-yloxyphenyl)methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 59346346
(2S,3R,4R,5S,6Z)-2-[4-fluoro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(2-methoxyethylidene)oxane-3,4,5-triol
CID 58592566
4-[(2R,4R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(4-methoxyphenyl)methyl]benzonitrile
CID 143526213

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-4-[(2S,3R,4R,5S,6E)-3,4,5-trihydroxy-6-(hydroxymethylidene)oxan-2-yl]benzonitrile?
The IUPAC name of 2-[(4-bromophenyl)methyl]-4-[(2S,3R,4R,5S,6E)-3,4,5-trihydroxy-6-(hydroxymethylidene)oxan-2-yl]benzonitrile (CID 163568039) is 2-[(4-bromophenyl)methyl]-4-[(2S,3R,4R,5S,6E)-3,4,5-trihydroxy-6-(hydroxymethylidene)oxan-2-yl]benzonitrile.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-4-[(2S,3R,4R,5S,6E)-3,4,5-trihydroxy-6-(hydroxymethylidene)oxan-2-yl]benzonitrile?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-4-[(2S,3R,4R,5S,6E)-3,4,5-trihydroxy-6-(hydroxymethylidene)oxan-2-yl]benzonitrile is N#Cc1ccc([C@@H]2O/C(=C/O)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(Br)cc1.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-4-[(2S,3R,4R,5S,6E)-3,4,5-trihydroxy-6-(hydroxymethylidene)oxan-2-yl]benzonitrile?
The InChIKey is FWWNIBALIAKHAB-ILWBXEGPSA-N. The full InChI is InChI=1S/C20H18BrNO5/c21-15-5-1-11(2-6-15)7-14-8-12(3-4-13(14)9-22)20-19(26)18(25)17(24)16(10-23)27-20/h1-6,8,10,17-20,23-26H,7H2/b16-10+/t17-,18+,19-,20+/m1/s1.
What are the key properties of 2-[(4-bromophenyl)methyl]-4-[(2S,3R,4R,5S,6E)-3,4,5-trihydroxy-6-(hydroxymethylidene)oxan-2-yl]benzonitrile?
2-[(4-bromophenyl)methyl]-4-[(2S,3R,4R,5S,6E)-3,4,5-trihydroxy-6-(hydroxymethylidene)oxan-2-yl]benzonitrile has a molecular weight of 432.27 g/mol, XLogP of 2.46, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-4-[(2S,3R,4R,5S,6E)-3,4,5-trihydroxy-6-(hydroxymethylidene)oxan-2-yl]benzonitrile is sourced from PubChem (CID 163568039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).