2-[3-[2-chloro-6-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]phenoxy]-5-fluorophenyl]prop-2-enenitrile

C21H15ClFN3O4 — CID 71592779

IUPAC2-[3-[2-chloro-6-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]phenoxy]-5-fluorophenyl]prop-2-enenitrile
SMILESC=C(C#N)c1cc(F)cc(Oc2c(Cl)cccc2OCCn2ccc(=O)[nH]c2=O)c1
InChIInChI=1S/C21H15ClFN3O4/c1-13(12-24)14-9-15(23)11-16(10-14)30-20-17(22)3-2-4-18(20)29-8-7-26-6-5-19(27)25-21(26)28/h2-6,9-11H,1,7-8H2,(H,25,27,28)
InChIKeyQKAFGLDXIARRCS-UHFFFAOYSA-N
MW427.82 g/mol
LogP3.74
Rot. Bonds7

About 2-[3-[2-chloro-6-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]phenoxy]-5-fluorophenyl]prop-2-enenitrile

2-[3-[2-chloro-6-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]phenoxy]-5-fluorophenyl]prop-2-enenitrile (PubChem CID 71592779) has the molecular formula C21H15ClFN3O4 and a molecular weight of 427.82 g/mol. Its IUPAC name is 2-[3-[2-chloro-6-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]phenoxy]-5-fluorophenyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-[3-[2-chloro-6-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]phenoxy]-5-fluorophenyl]prop-2-enenitrile
PubChem CID71592779
Molecular FormulaC21H15ClFN3O4
Molecular Weight427.82 g/mol
Exact Mass427.07
IUPAC Name2-[3-[2-chloro-6-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]phenoxy]-5-fluorophenyl]prop-2-enenitrile
SMILESC=C(C#N)c1cc(F)cc(Oc2c(Cl)cccc2OCCn2ccc(=O)[nH]c2=O)c1
InChIInChI=1S/C21H15ClFN3O4/c1-13(12-24)14-9-15(23)11-16(10-14)30-20-17(22)3-2-4-18(20)29-8-7-26-6-5-19(27)25-21(26)28/h2-6,9-11H,1,7-8H2,(H,25,27,28)
InChIKeyQKAFGLDXIARRCS-UHFFFAOYSA-N
XLogP3.74
TPSA97.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.82
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-chloro-6-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]phenoxy]-5-fluorophenyl]prop-2-enenitrile?
The IUPAC name of 2-[3-[2-chloro-6-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]phenoxy]-5-fluorophenyl]prop-2-enenitrile (CID 71592779) is 2-[3-[2-chloro-6-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]phenoxy]-5-fluorophenyl]prop-2-enenitrile.
What is the SMILES notation for 2-[3-[2-chloro-6-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]phenoxy]-5-fluorophenyl]prop-2-enenitrile?
The canonical SMILES for 2-[3-[2-chloro-6-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]phenoxy]-5-fluorophenyl]prop-2-enenitrile is C=C(C#N)c1cc(F)cc(Oc2c(Cl)cccc2OCCn2ccc(=O)[nH]c2=O)c1.
What is the InChIKey of 2-[3-[2-chloro-6-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]phenoxy]-5-fluorophenyl]prop-2-enenitrile?
The InChIKey is QKAFGLDXIARRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFN3O4/c1-13(12-24)14-9-15(23)11-16(10-14)30-20-17(22)3-2-4-18(20)29-8-7-26-6-5-19(27)25-21(26)28/h2-6,9-11H,1,7-8H2,(H,25,27,28).
What are the key properties of 2-[3-[2-chloro-6-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]phenoxy]-5-fluorophenyl]prop-2-enenitrile?
2-[3-[2-chloro-6-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]phenoxy]-5-fluorophenyl]prop-2-enenitrile has a molecular weight of 427.82 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-chloro-6-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]phenoxy]-5-fluorophenyl]prop-2-enenitrile is sourced from PubChem (CID 71592779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).