2-(ethoxymethyl)-4-(4-fluorophenyl)-3-[2-(3-hydroxyphenoxy)pyrimidin-4-yl]-1,2-oxazol-5-one

C22H18FN3O5 — CID 10113038

IUPAC2-(ethoxymethyl)-4-(4-fluorophenyl)-3-[2-(3-hydroxyphenoxy)pyrimidin-4-yl]-1,2-oxazol-5-one
SMILESCCOCn1oc(=O)c(-c2ccc(F)cc2)c1-c1ccnc(Oc2cccc(O)c2)n1
InChIInChI=1S/C22H18FN3O5/c1-2-29-13-26-20(19(21(28)31-26)14-6-8-15(23)9-7-14)18-10-11-24-22(25-18)30-17-5-3-4-16(27)12-17/h3-12,27H,2,13H2,1H3
InChIKeyMGRUIQYDHGZBNA-UHFFFAOYSA-N
MW423.40 g/mol
LogP4.20
Rot. Bonds7

About 2-(ethoxymethyl)-4-(4-fluorophenyl)-3-[2-(3-hydroxyphenoxy)pyrimidin-4-yl]-1,2-oxazol-5-one

2-(ethoxymethyl)-4-(4-fluorophenyl)-3-[2-(3-hydroxyphenoxy)pyrimidin-4-yl]-1,2-oxazol-5-one (PubChem CID 10113038) has the molecular formula C22H18FN3O5 and a molecular weight of 423.40 g/mol. Its IUPAC name is 2-(ethoxymethyl)-4-(4-fluorophenyl)-3-[2-(3-hydroxyphenoxy)pyrimidin-4-yl]-1,2-oxazol-5-one.

Molecular Properties

Compound Name2-(ethoxymethyl)-4-(4-fluorophenyl)-3-[2-(3-hydroxyphenoxy)pyrimidin-4-yl]-1,2-oxazol-5-one
PubChem CID10113038
Molecular FormulaC22H18FN3O5
Molecular Weight423.40 g/mol
Exact Mass423.12
IUPAC Name2-(ethoxymethyl)-4-(4-fluorophenyl)-3-[2-(3-hydroxyphenoxy)pyrimidin-4-yl]-1,2-oxazol-5-one
SMILESCCOCn1oc(=O)c(-c2ccc(F)cc2)c1-c1ccnc(Oc2cccc(O)c2)n1
InChIInChI=1S/C22H18FN3O5/c1-2-29-13-26-20(19(21(28)31-26)14-6-8-15(23)9-7-14)18-10-11-24-22(25-18)30-17-5-3-4-16(27)12-17/h3-12,27H,2,13H2,1H3
InChIKeyMGRUIQYDHGZBNA-UHFFFAOYSA-N
XLogP4.20
TPSA99.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.40
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(ethoxymethyl)-4-(4-fluorophenyl)-3-[2-(3-hydroxyphenoxy)pyrimidin-4-yl]-1,2-oxazol-5-one?
The IUPAC name of 2-(ethoxymethyl)-4-(4-fluorophenyl)-3-[2-(3-hydroxyphenoxy)pyrimidin-4-yl]-1,2-oxazol-5-one (CID 10113038) is 2-(ethoxymethyl)-4-(4-fluorophenyl)-3-[2-(3-hydroxyphenoxy)pyrimidin-4-yl]-1,2-oxazol-5-one.
What is the SMILES notation for 2-(ethoxymethyl)-4-(4-fluorophenyl)-3-[2-(3-hydroxyphenoxy)pyrimidin-4-yl]-1,2-oxazol-5-one?
The canonical SMILES for 2-(ethoxymethyl)-4-(4-fluorophenyl)-3-[2-(3-hydroxyphenoxy)pyrimidin-4-yl]-1,2-oxazol-5-one is CCOCn1oc(=O)c(-c2ccc(F)cc2)c1-c1ccnc(Oc2cccc(O)c2)n1.
What is the InChIKey of 2-(ethoxymethyl)-4-(4-fluorophenyl)-3-[2-(3-hydroxyphenoxy)pyrimidin-4-yl]-1,2-oxazol-5-one?
The InChIKey is MGRUIQYDHGZBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O5/c1-2-29-13-26-20(19(21(28)31-26)14-6-8-15(23)9-7-14)18-10-11-24-22(25-18)30-17-5-3-4-16(27)12-17/h3-12,27H,2,13H2,1H3.
What are the key properties of 2-(ethoxymethyl)-4-(4-fluorophenyl)-3-[2-(3-hydroxyphenoxy)pyrimidin-4-yl]-1,2-oxazol-5-one?
2-(ethoxymethyl)-4-(4-fluorophenyl)-3-[2-(3-hydroxyphenoxy)pyrimidin-4-yl]-1,2-oxazol-5-one has a molecular weight of 423.40 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethoxymethyl)-4-(4-fluorophenyl)-3-[2-(3-hydroxyphenoxy)pyrimidin-4-yl]-1,2-oxazol-5-one is sourced from PubChem (CID 10113038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).