5-[[4-chloro-5-[(2,3-dimethylphenyl)methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile

C23H19ClN2O3 — CID 139537037

IUPAC5-[[4-chloro-5-[(2,3-dimethylphenyl)methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile
SMILESCc1cccc(COc2cc(OCc3cncc(C#N)c3)c(C=O)cc2Cl)c1C
InChIInChI=1S/C23H19ClN2O3/c1-15-4-3-5-19(16(15)2)14-29-23-8-22(20(12-27)7-21(23)24)28-13-18-6-17(9-25)10-26-11-18/h3-8,10-12H,13-14H2,1-2H3
InChIKeyOGBRMXWOPNCYGJ-UHFFFAOYSA-N
MW406.87 g/mol
LogP5.19
Rot. Bonds7

About 5-[[4-chloro-5-[(2,3-dimethylphenyl)methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile

5-[[4-chloro-5-[(2,3-dimethylphenyl)methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 139537037) has the molecular formula C23H19ClN2O3 and a molecular weight of 406.87 g/mol. Its IUPAC name is 5-[[4-chloro-5-[(2,3-dimethylphenyl)methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[[4-chloro-5-[(2,3-dimethylphenyl)methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile
PubChem CID139537037
Molecular FormulaC23H19ClN2O3
Molecular Weight406.87 g/mol
Exact Mass406.11
IUPAC Name5-[[4-chloro-5-[(2,3-dimethylphenyl)methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile
SMILESCc1cccc(COc2cc(OCc3cncc(C#N)c3)c(C=O)cc2Cl)c1C
InChIInChI=1S/C23H19ClN2O3/c1-15-4-3-5-19(16(15)2)14-29-23-8-22(20(12-27)7-21(23)24)28-13-18-6-17(9-25)10-26-11-18/h3-8,10-12H,13-14H2,1-2H3
InChIKeyOGBRMXWOPNCYGJ-UHFFFAOYSA-N
XLogP5.19
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.87
LogP ≤ 55.19
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-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-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-[[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-[[[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-[[4-chloro-5-[[3-(2,3-dihydro-1H-indol-4-yl)-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile
CID 167159945
5-[[5-[[3-(1,3-benzothiazol-6-yl)-2-methylphenyl]methoxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile
CID 138687404
5-[[5-[(3-bromo-2-methylphenoxy)methyl]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile
CID 135361639
5-[[5-[[3-(1-benzofuran-6-yl)-2-methylphenyl]methoxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile
CID 138748879
5-[[4-chloro-2-formyl-5-[[3-[3-[3-[(3S)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
CID 129037135
5-[[5-[[3-[3-(3-bromopropoxy)-2-methylphenyl]-2,4-dichlorophenyl]methoxy]-4-chloro-2-formylphenoxy]methyl]pyridine-3-carbonitrile
CID 129020485
5-[[4-chloro-2-formyl-5-[[3-[3-[3-(3-hydroxypropyl)-2-methyl-1H-triazol-5-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
CID 163599647

Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-5-[(2,3-dimethylphenyl)methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile?
The IUPAC name of 5-[[4-chloro-5-[(2,3-dimethylphenyl)methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile (CID 139537037) is 5-[[4-chloro-5-[(2,3-dimethylphenyl)methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[[4-chloro-5-[(2,3-dimethylphenyl)methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[[4-chloro-5-[(2,3-dimethylphenyl)methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile is Cc1cccc(COc2cc(OCc3cncc(C#N)c3)c(C=O)cc2Cl)c1C.
What is the InChIKey of 5-[[4-chloro-5-[(2,3-dimethylphenyl)methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile?
The InChIKey is OGBRMXWOPNCYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O3/c1-15-4-3-5-19(16(15)2)14-29-23-8-22(20(12-27)7-21(23)24)28-13-18-6-17(9-25)10-26-11-18/h3-8,10-12H,13-14H2,1-2H3.
What are the key properties of 5-[[4-chloro-5-[(2,3-dimethylphenyl)methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile?
5-[[4-chloro-5-[(2,3-dimethylphenyl)methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 406.87 g/mol, XLogP of 5.19, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-chloro-5-[(2,3-dimethylphenyl)methoxy]-2-formylphenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 139537037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).