3-chloro-5-[4-chloro-2-[2-(5-chloro-2,4-dioxopyrimidin-1-yl)ethoxy]phenoxy]benzonitrile

C19H12Cl3N3O4 — CID 46869120

IUPAC3-chloro-5-[4-chloro-2-[2-(5-chloro-2,4-dioxopyrimidin-1-yl)ethoxy]phenoxy]benzonitrile
SMILESN#Cc1cc(Cl)cc(Oc2ccc(Cl)cc2OCCn2cc(Cl)c(=O)[nH]c2=O)c1
InChIInChI=1S/C19H12Cl3N3O4/c20-12-1-2-16(29-14-6-11(9-23)5-13(21)7-14)17(8-12)28-4-3-25-10-15(22)18(26)24-19(25)27/h1-2,5-8,10H,3-4H2,(H,24,26,27)
InChIKeyMPBULEIWOAXAKX-UHFFFAOYSA-N
MW452.68 g/mol
LogP4.24
Rot. Bonds6

About 3-chloro-5-[4-chloro-2-[2-(5-chloro-2,4-dioxopyrimidin-1-yl)ethoxy]phenoxy]benzonitrile

3-chloro-5-[4-chloro-2-[2-(5-chloro-2,4-dioxopyrimidin-1-yl)ethoxy]phenoxy]benzonitrile (PubChem CID 46869120) has the molecular formula C19H12Cl3N3O4 and a molecular weight of 452.68 g/mol. Its IUPAC name is 3-chloro-5-[4-chloro-2-[2-(5-chloro-2,4-dioxopyrimidin-1-yl)ethoxy]phenoxy]benzonitrile.

Molecular Properties

Compound Name3-chloro-5-[4-chloro-2-[2-(5-chloro-2,4-dioxopyrimidin-1-yl)ethoxy]phenoxy]benzonitrile
PubChem CID46869120
Molecular FormulaC19H12Cl3N3O4
Molecular Weight452.68 g/mol
Exact Mass450.99
IUPAC Name3-chloro-5-[4-chloro-2-[2-(5-chloro-2,4-dioxopyrimidin-1-yl)ethoxy]phenoxy]benzonitrile
SMILESN#Cc1cc(Cl)cc(Oc2ccc(Cl)cc2OCCn2cc(Cl)c(=O)[nH]c2=O)c1
InChIInChI=1S/C19H12Cl3N3O4/c20-12-1-2-16(29-14-6-11(9-23)5-13(21)7-14)17(8-12)28-4-3-25-10-15(22)18(26)24-19(25)27/h1-2,5-8,10H,3-4H2,(H,24,26,27)
InChIKeyMPBULEIWOAXAKX-UHFFFAOYSA-N
XLogP4.24
TPSA97.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.68
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-chloro-5-[3-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]-6-ethyl-2-fluorophenoxy]benzonitrile
CID 25095156
1-[2-[2-(3-chloro-5-cyanophenoxy)-4-fluorosulfonyloxyphenoxy]ethyl]-2,4-dioxopyrimidine
CID 162645729
3-chloro-5-[(3-chloro-6-methyl-2-oxo-1H-pyridin-4-yl)oxy]benzonitrile
CID 59529755
1-[2-(3-aminophenoxy)ethyl]-5-chloropyrimidine-2,4-dione
CID 66423555
3-chloro-5-[2-chloro-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenoxy]benzonitrile
CID 25028003
3-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile
CID 66423584
3-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]-4-[3-(2-methoxyethoxy)phenoxy]benzonitrile
CID 56925899
2-[4-[2-[4-chloro-2-(3-chloro-5-cyanophenoxy)phenoxy]acetyl]phenoxy]acetic acid
CID 134816230
3-chloro-5-[6-chloro-2-fluoro-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenoxy]benzonitrile
CID 25027786
3-chloro-5-[[3-chloro-2-oxo-6-(2-pyridin-2-ylethyl)-1H-pyridin-4-yl]oxy]benzonitrile
CID 46178784
3-[[2-(bromomethyl)-5-chloro-4-pyridinyl]oxy]-5-chlorobenzonitrile
CID 59529751
5-chloro-1-(3-fluoropropyl)pyrimidine-2,4-dione
CID 81113908

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[4-chloro-2-[2-(5-chloro-2,4-dioxopyrimidin-1-yl)ethoxy]phenoxy]benzonitrile?
The IUPAC name of 3-chloro-5-[4-chloro-2-[2-(5-chloro-2,4-dioxopyrimidin-1-yl)ethoxy]phenoxy]benzonitrile (CID 46869120) is 3-chloro-5-[4-chloro-2-[2-(5-chloro-2,4-dioxopyrimidin-1-yl)ethoxy]phenoxy]benzonitrile.
What is the SMILES notation for 3-chloro-5-[4-chloro-2-[2-(5-chloro-2,4-dioxopyrimidin-1-yl)ethoxy]phenoxy]benzonitrile?
The canonical SMILES for 3-chloro-5-[4-chloro-2-[2-(5-chloro-2,4-dioxopyrimidin-1-yl)ethoxy]phenoxy]benzonitrile is N#Cc1cc(Cl)cc(Oc2ccc(Cl)cc2OCCn2cc(Cl)c(=O)[nH]c2=O)c1.
What is the InChIKey of 3-chloro-5-[4-chloro-2-[2-(5-chloro-2,4-dioxopyrimidin-1-yl)ethoxy]phenoxy]benzonitrile?
The InChIKey is MPBULEIWOAXAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl3N3O4/c20-12-1-2-16(29-14-6-11(9-23)5-13(21)7-14)17(8-12)28-4-3-25-10-15(22)18(26)24-19(25)27/h1-2,5-8,10H,3-4H2,(H,24,26,27).
What are the key properties of 3-chloro-5-[4-chloro-2-[2-(5-chloro-2,4-dioxopyrimidin-1-yl)ethoxy]phenoxy]benzonitrile?
3-chloro-5-[4-chloro-2-[2-(5-chloro-2,4-dioxopyrimidin-1-yl)ethoxy]phenoxy]benzonitrile has a molecular weight of 452.68 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[4-chloro-2-[2-(5-chloro-2,4-dioxopyrimidin-1-yl)ethoxy]phenoxy]benzonitrile is sourced from PubChem (CID 46869120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).