3-[2-(3-chloro-4-fluorophenoxy)ethyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-one

C15H14ClFN2O3 — CID 154782600

IUPAC3-[2-(3-chloro-4-fluorophenoxy)ethyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-one
SMILESO=c1c2c(ncn1CCOc1ccc(F)c(Cl)c1)CCOC2
InChIInChI=1S/C15H14ClFN2O3/c16-12-7-10(1-2-13(12)17)22-6-4-19-9-18-14-3-5-21-8-11(14)15(19)20/h1-2,7,9H,3-6,8H2
InChIKeyXAUBOJIYJRCRAN-UHFFFAOYSA-N
MW324.74 g/mol
LogP2.19
Rot. Bonds4

About 3-[2-(3-chloro-4-fluorophenoxy)ethyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-one

3-[2-(3-chloro-4-fluorophenoxy)ethyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-one (PubChem CID 154782600) has the molecular formula C15H14ClFN2O3 and a molecular weight of 324.74 g/mol. Its IUPAC name is 3-[2-(3-chloro-4-fluorophenoxy)ethyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(3-chloro-4-fluorophenoxy)ethyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-one
PubChem CID154782600
Molecular FormulaC15H14ClFN2O3
Molecular Weight324.74 g/mol
Exact Mass324.07
IUPAC Name3-[2-(3-chloro-4-fluorophenoxy)ethyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-one
SMILESO=c1c2c(ncn1CCOc1ccc(F)c(Cl)c1)CCOC2
InChIInChI=1S/C15H14ClFN2O3/c16-12-7-10(1-2-13(12)17)22-6-4-19-9-18-14-3-5-21-8-11(14)15(19)20/h1-2,7,9H,3-6,8H2
InChIKeyXAUBOJIYJRCRAN-UHFFFAOYSA-N
XLogP2.19
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.74
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-chloro-4-fluorophenoxy)ethyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-one?
The IUPAC name of 3-[2-(3-chloro-4-fluorophenoxy)ethyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-one (CID 154782600) is 3-[2-(3-chloro-4-fluorophenoxy)ethyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(3-chloro-4-fluorophenoxy)ethyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-(3-chloro-4-fluorophenoxy)ethyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-one is O=c1c2c(ncn1CCOc1ccc(F)c(Cl)c1)CCOC2.
What is the InChIKey of 3-[2-(3-chloro-4-fluorophenoxy)ethyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-one?
The InChIKey is XAUBOJIYJRCRAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN2O3/c16-12-7-10(1-2-13(12)17)22-6-4-19-9-18-14-3-5-21-8-11(14)15(19)20/h1-2,7,9H,3-6,8H2.
What are the key properties of 3-[2-(3-chloro-4-fluorophenoxy)ethyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-one?
3-[2-(3-chloro-4-fluorophenoxy)ethyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-one has a molecular weight of 324.74 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-chloro-4-fluorophenoxy)ethyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 154782600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).