5-[[5-[(3-bromo-2-methylphenoxy)methyl]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile

C22H16BrClN2O3 — CID 135361639

IUPAC5-[[5-[(3-bromo-2-methylphenoxy)methyl]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile
SMILESCc1c(Br)cccc1OCc1cc(OCc2cncc(C#N)c2)c(C=O)cc1Cl
InChIInChI=1S/C22H16BrClN2O3/c1-14-19(23)3-2-4-21(14)29-13-18-7-22(17(11-27)6-20(18)24)28-12-16-5-15(8-25)9-26-10-16/h2-7,9-11H,12-13H2,1H3
InChIKeyLHYFIZWWOJSHJD-UHFFFAOYSA-N
MW471.74 g/mol
LogP5.65
Rot. Bonds7

About 5-[[5-[(3-bromo-2-methylphenoxy)methyl]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile

5-[[5-[(3-bromo-2-methylphenoxy)methyl]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 135361639) has the molecular formula C22H16BrClN2O3 and a molecular weight of 471.74 g/mol. Its IUPAC name is 5-[[5-[(3-bromo-2-methylphenoxy)methyl]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[[5-[(3-bromo-2-methylphenoxy)methyl]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile
PubChem CID135361639
Molecular FormulaC22H16BrClN2O3
Molecular Weight471.74 g/mol
Exact Mass470.00
IUPAC Name5-[[5-[(3-bromo-2-methylphenoxy)methyl]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile
SMILESCc1c(Br)cccc1OCc1cc(OCc2cncc(C#N)c2)c(C=O)cc1Cl
InChIInChI=1S/C22H16BrClN2O3/c1-14-19(23)3-2-4-21(14)29-13-18-7-22(17(11-27)6-20(18)24)28-12-16-5-15(8-25)9-26-10-16/h2-7,9-11H,12-13H2,1H3
InChIKeyLHYFIZWWOJSHJD-UHFFFAOYSA-N
XLogP5.65
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.74
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[[4-chloro-5-[(2,3-dimethylphenyl)methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile
CID 139537037
5-[[4-chloro-5-[[3-[3-(3-chloropropoxy)-2-methylphenyl]-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile
CID 129020923
5-[[4-chloro-2-formyl-5-[[3-[3-[(4-formylphenyl)methoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile;ethane
CID 142459882
5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]phenyl]phenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile
CID 134307206
5-[[4-bromo-2-formyl-5-[[2-methyl-3-(2-methyl-3-prop-2-ynoxyphenyl)phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
CID 168917105
5-[[5-[[3-(1,3-benzothiazol-6-yl)-2-methylphenyl]methoxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile
CID 138687404
5-[[5-[[3-[3-(3-bromopropoxy)-2-methylphenyl]-2,4-dichlorophenyl]methoxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile
CID 129020485
5-[[[4-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]phenyl]methylamino]methyl]pyridine-3-carbonitrile
CID 135361777
5-[[5-[2-(3-bromo-2-methylphenyl)-1-fluoroethenyl]-2-formylphenoxy]methyl]pyridine-3-carbonitrile
CID 146295489
5-[[5-[(Z)-2-(3-bromo-2-methylphenyl)-1-fluoroethenyl]-2-formylphenoxy]methyl]pyridine-3-carbonitrile
CID 146295488
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
5-[[5-[[(2S)-5-bromo-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile
CID 145431503

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[(3-bromo-2-methylphenoxy)methyl]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile?
The IUPAC name of 5-[[5-[(3-bromo-2-methylphenoxy)methyl]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile (CID 135361639) is 5-[[5-[(3-bromo-2-methylphenoxy)methyl]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[[5-[(3-bromo-2-methylphenoxy)methyl]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[[5-[(3-bromo-2-methylphenoxy)methyl]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile is Cc1c(Br)cccc1OCc1cc(OCc2cncc(C#N)c2)c(C=O)cc1Cl.
What is the InChIKey of 5-[[5-[(3-bromo-2-methylphenoxy)methyl]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile?
The InChIKey is LHYFIZWWOJSHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrClN2O3/c1-14-19(23)3-2-4-21(14)29-13-18-7-22(17(11-27)6-20(18)24)28-12-16-5-15(8-25)9-26-10-16/h2-7,9-11H,12-13H2,1H3.
What are the key properties of 5-[[5-[(3-bromo-2-methylphenoxy)methyl]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile?
5-[[5-[(3-bromo-2-methylphenoxy)methyl]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 471.74 g/mol, XLogP of 5.65, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[(3-bromo-2-methylphenoxy)methyl]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 135361639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).