3-chloro-5-[3-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]-6-ethyl-2-fluorophenoxy]benzonitrile

C20H14Cl2FN3O3 — CID 25095156

IUPAC3-chloro-5-[3-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]-6-ethyl-2-fluorophenoxy]benzonitrile
SMILESCCc1ccc(Cn2cc(Cl)c(=O)[nH]c2=O)c(F)c1Oc1cc(Cl)cc(C#N)c1
InChIInChI=1S/C20H14Cl2FN3O3/c1-2-12-3-4-13(9-26-10-16(22)19(27)25-20(26)28)17(23)18(12)29-15-6-11(8-24)5-14(21)7-15/h3-7,10H,2,9H2,1H3,(H,25,27,28)
InChIKeyHXMAYCHSZVOBPN-UHFFFAOYSA-N
MW434.25 g/mol
LogP4.26
Rot. Bonds5

About 3-chloro-5-[3-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]-6-ethyl-2-fluorophenoxy]benzonitrile

3-chloro-5-[3-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]-6-ethyl-2-fluorophenoxy]benzonitrile (PubChem CID 25095156) has the molecular formula C20H14Cl2FN3O3 and a molecular weight of 434.25 g/mol. Its IUPAC name is 3-chloro-5-[3-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]-6-ethyl-2-fluorophenoxy]benzonitrile.

Molecular Properties

Compound Name3-chloro-5-[3-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]-6-ethyl-2-fluorophenoxy]benzonitrile
PubChem CID25095156
Molecular FormulaC20H14Cl2FN3O3
Molecular Weight434.25 g/mol
Exact Mass433.04
IUPAC Name3-chloro-5-[3-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]-6-ethyl-2-fluorophenoxy]benzonitrile
SMILESCCc1ccc(Cn2cc(Cl)c(=O)[nH]c2=O)c(F)c1Oc1cc(Cl)cc(C#N)c1
InChIInChI=1S/C20H14Cl2FN3O3/c1-2-12-3-4-13(9-26-10-16(22)19(27)25-20(26)28)17(23)18(12)29-15-6-11(8-24)5-14(21)7-15/h3-7,10H,2,9H2,1H3,(H,25,27,28)
InChIKeyHXMAYCHSZVOBPN-UHFFFAOYSA-N
XLogP4.26
TPSA87.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.25
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[3-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]-6-ethyl-2-fluorophenoxy]benzonitrile?
The IUPAC name of 3-chloro-5-[3-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]-6-ethyl-2-fluorophenoxy]benzonitrile (CID 25095156) is 3-chloro-5-[3-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]-6-ethyl-2-fluorophenoxy]benzonitrile.
What is the SMILES notation for 3-chloro-5-[3-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]-6-ethyl-2-fluorophenoxy]benzonitrile?
The canonical SMILES for 3-chloro-5-[3-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]-6-ethyl-2-fluorophenoxy]benzonitrile is CCc1ccc(Cn2cc(Cl)c(=O)[nH]c2=O)c(F)c1Oc1cc(Cl)cc(C#N)c1.
What is the InChIKey of 3-chloro-5-[3-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]-6-ethyl-2-fluorophenoxy]benzonitrile?
The InChIKey is HXMAYCHSZVOBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2FN3O3/c1-2-12-3-4-13(9-26-10-16(22)19(27)25-20(26)28)17(23)18(12)29-15-6-11(8-24)5-14(21)7-15/h3-7,10H,2,9H2,1H3,(H,25,27,28).
What are the key properties of 3-chloro-5-[3-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]-6-ethyl-2-fluorophenoxy]benzonitrile?
3-chloro-5-[3-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]-6-ethyl-2-fluorophenoxy]benzonitrile has a molecular weight of 434.25 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[3-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]-6-ethyl-2-fluorophenoxy]benzonitrile is sourced from PubChem (CID 25095156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).