2-(2-chlorophenoxy)-3-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]-5-fluorobenzonitrile

C19H13ClFN3O4 — CID 71592790

IUPAC2-(2-chlorophenoxy)-3-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(OCCn2ccc(=O)[nH]c2=O)c1Oc1ccccc1Cl
InChIInChI=1S/C19H13ClFN3O4/c20-14-3-1-2-4-15(14)28-18-12(11-22)9-13(21)10-16(18)27-8-7-24-6-5-17(25)23-19(24)26/h1-6,9-10H,7-8H2,(H,23,25,26)
InChIKeyUVSLSRBMHUXEMZ-UHFFFAOYSA-N
MW401.78 g/mol
LogP3.07
Rot. Bonds6

About 2-(2-chlorophenoxy)-3-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]-5-fluorobenzonitrile

2-(2-chlorophenoxy)-3-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]-5-fluorobenzonitrile (PubChem CID 71592790) has the molecular formula C19H13ClFN3O4 and a molecular weight of 401.78 g/mol. Its IUPAC name is 2-(2-chlorophenoxy)-3-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-(2-chlorophenoxy)-3-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]-5-fluorobenzonitrile
PubChem CID71592790
Molecular FormulaC19H13ClFN3O4
Molecular Weight401.78 g/mol
Exact Mass401.06
IUPAC Name2-(2-chlorophenoxy)-3-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(OCCn2ccc(=O)[nH]c2=O)c1Oc1ccccc1Cl
InChIInChI=1S/C19H13ClFN3O4/c20-14-3-1-2-4-15(14)28-18-12(11-22)9-13(21)10-16(18)27-8-7-24-6-5-17(25)23-19(24)26/h1-6,9-10H,7-8H2,(H,23,25,26)
InChIKeyUVSLSRBMHUXEMZ-UHFFFAOYSA-N
XLogP3.07
TPSA97.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.78
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenoxy)-3-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]-5-fluorobenzonitrile?
The IUPAC name of 2-(2-chlorophenoxy)-3-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]-5-fluorobenzonitrile (CID 71592790) is 2-(2-chlorophenoxy)-3-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]-5-fluorobenzonitrile.
What is the SMILES notation for 2-(2-chlorophenoxy)-3-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]-5-fluorobenzonitrile?
The canonical SMILES for 2-(2-chlorophenoxy)-3-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]-5-fluorobenzonitrile is N#Cc1cc(F)cc(OCCn2ccc(=O)[nH]c2=O)c1Oc1ccccc1Cl.
What is the InChIKey of 2-(2-chlorophenoxy)-3-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]-5-fluorobenzonitrile?
The InChIKey is UVSLSRBMHUXEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClFN3O4/c20-14-3-1-2-4-15(14)28-18-12(11-22)9-13(21)10-16(18)27-8-7-24-6-5-17(25)23-19(24)26/h1-6,9-10H,7-8H2,(H,23,25,26).
What are the key properties of 2-(2-chlorophenoxy)-3-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]-5-fluorobenzonitrile?
2-(2-chlorophenoxy)-3-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]-5-fluorobenzonitrile has a molecular weight of 401.78 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenoxy)-3-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]-5-fluorobenzonitrile is sourced from PubChem (CID 71592790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).