3-[[3-bromo-2-oxo-5-(pyridin-4-ylmethoxymethyl)-1H-pyridin-4-yl]oxy]-5-chlorobenzonitrile

C19H13BrClN3O3 — CID 46178700

IUPAC3-[[3-bromo-2-oxo-5-(pyridin-4-ylmethoxymethyl)-1H-pyridin-4-yl]oxy]-5-chlorobenzonitrile
SMILESN#Cc1cc(Cl)cc(Oc2c(COCc3ccncc3)c[nH]c(=O)c2Br)c1
InChIInChI=1S/C19H13BrClN3O3/c20-17-18(27-16-6-13(8-22)5-15(21)7-16)14(9-24-19(17)25)11-26-10-12-1-3-23-4-2-12/h1-7,9H,10-11H2,(H,24,25)
InChIKeySRCLNNQHLDDRMC-UHFFFAOYSA-N
MW446.69 g/mol
LogP4.57
Rot. Bonds6

About 3-[[3-bromo-2-oxo-5-(pyridin-4-ylmethoxymethyl)-1H-pyridin-4-yl]oxy]-5-chlorobenzonitrile

3-[[3-bromo-2-oxo-5-(pyridin-4-ylmethoxymethyl)-1H-pyridin-4-yl]oxy]-5-chlorobenzonitrile (PubChem CID 46178700) has the molecular formula C19H13BrClN3O3 and a molecular weight of 446.69 g/mol. Its IUPAC name is 3-[[3-bromo-2-oxo-5-(pyridin-4-ylmethoxymethyl)-1H-pyridin-4-yl]oxy]-5-chlorobenzonitrile.

Molecular Properties

Compound Name3-[[3-bromo-2-oxo-5-(pyridin-4-ylmethoxymethyl)-1H-pyridin-4-yl]oxy]-5-chlorobenzonitrile
PubChem CID46178700
Molecular FormulaC19H13BrClN3O3
Molecular Weight446.69 g/mol
Exact Mass444.98
IUPAC Name3-[[3-bromo-2-oxo-5-(pyridin-4-ylmethoxymethyl)-1H-pyridin-4-yl]oxy]-5-chlorobenzonitrile
SMILESN#Cc1cc(Cl)cc(Oc2c(COCc3ccncc3)c[nH]c(=O)c2Br)c1
InChIInChI=1S/C19H13BrClN3O3/c20-17-18(27-16-6-13(8-22)5-15(21)7-16)14(9-24-19(17)25)11-26-10-12-1-3-23-4-2-12/h1-7,9H,10-11H2,(H,24,25)
InChIKeySRCLNNQHLDDRMC-UHFFFAOYSA-N
XLogP4.57
TPSA88.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.69
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[3-bromo-2-oxo-5-(pyridin-4-ylmethoxymethyl)-1H-pyridin-4-yl]oxy]-5-chlorobenzonitrile with MolForge

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Related Compounds

3-chloro-5-[[3-methyl-2-oxo-5-(3-pyridin-4-ylpropyl)-1H-pyridin-4-yl]oxy]benzonitrile
CID 70909059
3-chloro-5-[[3-methyl-2-oxo-5-(2-pyridin-4-yloxyethyl)-1H-pyridin-4-yl]oxy]benzonitrile
CID 91588000
2-[5-bromo-4-(3-chloro-5-cyanophenoxy)-3-fluoro-6-oxo-1H-pyridin-2-yl]acetic acid
CID 59225766
3-chloro-5-[[2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]oxy]benzonitrile
CID 58460048
3-[3-bromo-6-(bromomethyl)-2-fluorophenoxy]-5-chlorobenzonitrile
CID 69045756
3-[(4-acetyl-2-oxo-1H-pyridin-3-yl)oxy]-5-chlorobenzonitrile
CID 58460041
3-chloro-5-[(3-chloro-6-methyl-2-oxo-1H-pyridin-4-yl)oxy]benzonitrile
CID 59529755
ethyl 2-[3-(3-chloro-5-cyanophenoxy)-2-fluoro-4-methylphenyl]acetate
CID 66999330
3-(3-bromo-2-fluoro-6-formylphenoxy)-5-chlorobenzonitrile
CID 86078195
3-[(5-benzyl-3-bromo-2-methoxy-6-methyl-4-pyridinyl)oxy]-5-chlorobenzonitrile
CID 59225801
3-chloro-5-[[5-hydroxy-2-methyl-6-oxo-3-(3-pyridin-3-ylpropyl)-1H-pyridin-4-yl]oxy]benzonitrile
CID 143951140
3-[6-bromo-3-[(6-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)methyl]-2-fluorophenoxy]-5-chlorobenzonitrile
CID 24885260

Frequently Asked Questions

What is the IUPAC name of 3-[[3-bromo-2-oxo-5-(pyridin-4-ylmethoxymethyl)-1H-pyridin-4-yl]oxy]-5-chlorobenzonitrile?
The IUPAC name of 3-[[3-bromo-2-oxo-5-(pyridin-4-ylmethoxymethyl)-1H-pyridin-4-yl]oxy]-5-chlorobenzonitrile (CID 46178700) is 3-[[3-bromo-2-oxo-5-(pyridin-4-ylmethoxymethyl)-1H-pyridin-4-yl]oxy]-5-chlorobenzonitrile.
What is the SMILES notation for 3-[[3-bromo-2-oxo-5-(pyridin-4-ylmethoxymethyl)-1H-pyridin-4-yl]oxy]-5-chlorobenzonitrile?
The canonical SMILES for 3-[[3-bromo-2-oxo-5-(pyridin-4-ylmethoxymethyl)-1H-pyridin-4-yl]oxy]-5-chlorobenzonitrile is N#Cc1cc(Cl)cc(Oc2c(COCc3ccncc3)c[nH]c(=O)c2Br)c1.
What is the InChIKey of 3-[[3-bromo-2-oxo-5-(pyridin-4-ylmethoxymethyl)-1H-pyridin-4-yl]oxy]-5-chlorobenzonitrile?
The InChIKey is SRCLNNQHLDDRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrClN3O3/c20-17-18(27-16-6-13(8-22)5-15(21)7-16)14(9-24-19(17)25)11-26-10-12-1-3-23-4-2-12/h1-7,9H,10-11H2,(H,24,25).
What are the key properties of 3-[[3-bromo-2-oxo-5-(pyridin-4-ylmethoxymethyl)-1H-pyridin-4-yl]oxy]-5-chlorobenzonitrile?
3-[[3-bromo-2-oxo-5-(pyridin-4-ylmethoxymethyl)-1H-pyridin-4-yl]oxy]-5-chlorobenzonitrile has a molecular weight of 446.69 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-bromo-2-oxo-5-(pyridin-4-ylmethoxymethyl)-1H-pyridin-4-yl]oxy]-5-chlorobenzonitrile is sourced from PubChem (CID 46178700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).