5-[[5-[(Z)-2-(3-bromo-2-methylphenyl)-1-fluoroethenyl]-2-formylphenoxy]methyl]pyridine-3-carbonitrile

C23H16BrFN2O2 — CID 146295488

IUPAC5-[[5-[(Z)-2-(3-bromo-2-methylphenyl)-1-fluoroethenyl]-2-formylphenoxy]methyl]pyridine-3-carbonitrile
SMILESCc1c(Br)cccc1/C=C(\F)c1ccc(C=O)c(OCc2cncc(C#N)c2)c1
InChIInChI=1S/C23H16BrFN2O2/c1-15-18(3-2-4-21(15)24)8-22(25)19-5-6-20(13-28)23(9-19)29-14-17-7-16(10-26)11-27-12-17/h2-9,11-13H,14H2,1H3/b22-8-
InChIKeyLCGHQZHZPXGDOQ-UYOCIXKTSA-N
MW451.30 g/mol
LogP5.88
Rot. Bonds6

About 5-[[5-[(Z)-2-(3-bromo-2-methylphenyl)-1-fluoroethenyl]-2-formylphenoxy]methyl]pyridine-3-carbonitrile

5-[[5-[(Z)-2-(3-bromo-2-methylphenyl)-1-fluoroethenyl]-2-formylphenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 146295488) has the molecular formula C23H16BrFN2O2 and a molecular weight of 451.30 g/mol. Its IUPAC name is 5-[[5-[(Z)-2-(3-bromo-2-methylphenyl)-1-fluoroethenyl]-2-formylphenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[[5-[(Z)-2-(3-bromo-2-methylphenyl)-1-fluoroethenyl]-2-formylphenoxy]methyl]pyridine-3-carbonitrile
PubChem CID146295488
Molecular FormulaC23H16BrFN2O2
Molecular Weight451.30 g/mol
Exact Mass450.04
IUPAC Name5-[[5-[(Z)-2-(3-bromo-2-methylphenyl)-1-fluoroethenyl]-2-formylphenoxy]methyl]pyridine-3-carbonitrile
SMILESCc1c(Br)cccc1/C=C(\F)c1ccc(C=O)c(OCc2cncc(C#N)c2)c1
InChIInChI=1S/C23H16BrFN2O2/c1-15-18(3-2-4-21(15)24)8-22(25)19-5-6-20(13-28)23(9-19)29-14-17-7-16(10-26)11-27-12-17/h2-9,11-13H,14H2,1H3/b22-8-
InChIKeyLCGHQZHZPXGDOQ-UYOCIXKTSA-N
XLogP5.88
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.30
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-[(Z)-2-(3-bromo-2-methylphenyl)-1-fluoroethenyl]-2-formylphenoxy]methyl]pyridine-3-carbonitrile?
The IUPAC name of 5-[[5-[(Z)-2-(3-bromo-2-methylphenyl)-1-fluoroethenyl]-2-formylphenoxy]methyl]pyridine-3-carbonitrile (CID 146295488) is 5-[[5-[(Z)-2-(3-bromo-2-methylphenyl)-1-fluoroethenyl]-2-formylphenoxy]methyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[[5-[(Z)-2-(3-bromo-2-methylphenyl)-1-fluoroethenyl]-2-formylphenoxy]methyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[[5-[(Z)-2-(3-bromo-2-methylphenyl)-1-fluoroethenyl]-2-formylphenoxy]methyl]pyridine-3-carbonitrile is Cc1c(Br)cccc1/C=C(\F)c1ccc(C=O)c(OCc2cncc(C#N)c2)c1.
What is the InChIKey of 5-[[5-[(Z)-2-(3-bromo-2-methylphenyl)-1-fluoroethenyl]-2-formylphenoxy]methyl]pyridine-3-carbonitrile?
The InChIKey is LCGHQZHZPXGDOQ-UYOCIXKTSA-N. The full InChI is InChI=1S/C23H16BrFN2O2/c1-15-18(3-2-4-21(15)24)8-22(25)19-5-6-20(13-28)23(9-19)29-14-17-7-16(10-26)11-27-12-17/h2-9,11-13H,14H2,1H3/b22-8-.
What are the key properties of 5-[[5-[(Z)-2-(3-bromo-2-methylphenyl)-1-fluoroethenyl]-2-formylphenoxy]methyl]pyridine-3-carbonitrile?
5-[[5-[(Z)-2-(3-bromo-2-methylphenyl)-1-fluoroethenyl]-2-formylphenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 451.30 g/mol, XLogP of 5.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[(Z)-2-(3-bromo-2-methylphenyl)-1-fluoroethenyl]-2-formylphenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 146295488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).