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

C23H16BrFN2O2 — CID 146295489

IUPAC5-[[5-[2-(3-bromo-2-methylphenyl)-1-fluoroethenyl]-2-formylphenoxy]methyl]pyridine-3-carbonitrile
SMILESCc1c(Br)cccc1C=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
InChIKeyLCGHQZHZPXGDOQ-UHFFFAOYSA-N
MW451.30 g/mol
LogP5.88
Rot. Bonds6

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

5-[[5-[2-(3-bromo-2-methylphenyl)-1-fluoroethenyl]-2-formylphenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 146295489) has the molecular formula C23H16BrFN2O2 and a molecular weight of 451.30 g/mol. Its IUPAC name is 5-[[5-[2-(3-bromo-2-methylphenyl)-1-fluoroethenyl]-2-formylphenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[[5-[2-(3-bromo-2-methylphenyl)-1-fluoroethenyl]-2-formylphenoxy]methyl]pyridine-3-carbonitrile
PubChem CID146295489
Molecular FormulaC23H16BrFN2O2
Molecular Weight451.30 g/mol
Exact Mass450.04
IUPAC Name5-[[5-[2-(3-bromo-2-methylphenyl)-1-fluoroethenyl]-2-formylphenoxy]methyl]pyridine-3-carbonitrile
SMILESCc1c(Br)cccc1C=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
InChIKeyLCGHQZHZPXGDOQ-UHFFFAOYSA-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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Related Compounds

5-[[5-[(Z)-2-(3-bromo-2-methylphenyl)-1-fluoroethenyl]-2-formylphenoxy]methyl]pyridine-3-carbonitrile
CID 146295488
5-[[5-[(3-bromo-2-methylphenoxy)methyl]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile
CID 135361639
5-[[5-[(Z)-1-fluoro-2-[3-[3-[(Z)-2-fluoro-2-[4-[(2-hydroxyethylamino)methyl]-3-methoxyphenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 146301102
5-[[4-chloro-5-[(2,3-dimethylphenyl)methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile
CID 139537037
5-[[4-bromo-2-formyl-5-[[2-methyl-3-(2-methyl-3-prop-2-ynoxyphenyl)phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
CID 168917105
3-[(5-bromo-2-formylphenoxy)methyl]benzonitrile
CID 164566411
5-[[5-[[(2S)-5-bromo-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile
CID 145431503
3-[(5-bromo-2-formyl-4-methylphenoxy)methyl]benzonitrile
CID 166973593
5-[[5-[[3-(1,3-benzothiazol-6-yl)-2-methylphenyl]methoxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile
CID 138687404
5-[[6-[[3-[3-[[6-[(5-cyano-3-pyridinyl)methoxy]-5-formyl-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-formyl-2-pyridinyl]oxymethyl]pyridine-3-carbonitrile
CID 135361569
5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile;5-chloro-4-[[3-[3-[(2-chloro-4-formyl-5-hydroxyphenoxy)methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-hydroxybenzaldehyde;5-(chloromethyl)pyridine-3-carbonitrile
CID 161098632
3-[(Z)-2-(3-bromo-2-methylphenyl)-1-fluoroethenyl]phenol
CID 172768997

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[2-(3-bromo-2-methylphenyl)-1-fluoroethenyl]-2-formylphenoxy]methyl]pyridine-3-carbonitrile?
The IUPAC name of 5-[[5-[2-(3-bromo-2-methylphenyl)-1-fluoroethenyl]-2-formylphenoxy]methyl]pyridine-3-carbonitrile (CID 146295489) is 5-[[5-[2-(3-bromo-2-methylphenyl)-1-fluoroethenyl]-2-formylphenoxy]methyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[[5-[2-(3-bromo-2-methylphenyl)-1-fluoroethenyl]-2-formylphenoxy]methyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[[5-[2-(3-bromo-2-methylphenyl)-1-fluoroethenyl]-2-formylphenoxy]methyl]pyridine-3-carbonitrile is Cc1c(Br)cccc1C=C(F)c1ccc(C=O)c(OCc2cncc(C#N)c2)c1.
What is the InChIKey of 5-[[5-[2-(3-bromo-2-methylphenyl)-1-fluoroethenyl]-2-formylphenoxy]methyl]pyridine-3-carbonitrile?
The InChIKey is LCGHQZHZPXGDOQ-UHFFFAOYSA-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.
What are the key properties of 5-[[5-[2-(3-bromo-2-methylphenyl)-1-fluoroethenyl]-2-formylphenoxy]methyl]pyridine-3-carbonitrile?
5-[[5-[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-[2-(3-bromo-2-methylphenyl)-1-fluoroethenyl]-2-formylphenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 146295489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).