1-[4-[4-(4-chlorophenyl)pyrimidin-2-yl]oxyphenyl]ethanone

C18H13ClN2O2 — CID 172639870

IUPAC1-[4-[4-(4-chlorophenyl)pyrimidin-2-yl]oxyphenyl]ethanone
SMILESCC(=O)c1ccc(Oc2nccc(-c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C18H13ClN2O2/c1-12(22)13-4-8-16(9-5-13)23-18-20-11-10-17(21-18)14-2-6-15(19)7-3-14/h2-11H,1H3
InChIKeyBKINHMCBEUPXPW-UHFFFAOYSA-N
MW324.77 g/mol
LogP4.79
Rot. Bonds4

About 1-[4-[4-(4-chlorophenyl)pyrimidin-2-yl]oxyphenyl]ethanone

1-[4-[4-(4-chlorophenyl)pyrimidin-2-yl]oxyphenyl]ethanone (PubChem CID 172639870) has the molecular formula C18H13ClN2O2 and a molecular weight of 324.77 g/mol. Its IUPAC name is 1-[4-[4-(4-chlorophenyl)pyrimidin-2-yl]oxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(4-chlorophenyl)pyrimidin-2-yl]oxyphenyl]ethanone
PubChem CID172639870
Molecular FormulaC18H13ClN2O2
Molecular Weight324.77 g/mol
Exact Mass324.07
IUPAC Name1-[4-[4-(4-chlorophenyl)pyrimidin-2-yl]oxyphenyl]ethanone
SMILESCC(=O)c1ccc(Oc2nccc(-c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C18H13ClN2O2/c1-12(22)13-4-8-16(9-5-13)23-18-20-11-10-17(21-18)14-2-6-15(19)7-3-14/h2-11H,1H3
InChIKeyBKINHMCBEUPXPW-UHFFFAOYSA-N
XLogP4.79
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.77
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-chlorophenyl)pyrimidin-2-yl]oxyphenyl]ethanone?
The IUPAC name of 1-[4-[4-(4-chlorophenyl)pyrimidin-2-yl]oxyphenyl]ethanone (CID 172639870) is 1-[4-[4-(4-chlorophenyl)pyrimidin-2-yl]oxyphenyl]ethanone.
What is the SMILES notation for 1-[4-[4-(4-chlorophenyl)pyrimidin-2-yl]oxyphenyl]ethanone?
The canonical SMILES for 1-[4-[4-(4-chlorophenyl)pyrimidin-2-yl]oxyphenyl]ethanone is CC(=O)c1ccc(Oc2nccc(-c3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of 1-[4-[4-(4-chlorophenyl)pyrimidin-2-yl]oxyphenyl]ethanone?
The InChIKey is BKINHMCBEUPXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O2/c1-12(22)13-4-8-16(9-5-13)23-18-20-11-10-17(21-18)14-2-6-15(19)7-3-14/h2-11H,1H3.
What are the key properties of 1-[4-[4-(4-chlorophenyl)pyrimidin-2-yl]oxyphenyl]ethanone?
1-[4-[4-(4-chlorophenyl)pyrimidin-2-yl]oxyphenyl]ethanone has a molecular weight of 324.77 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-chlorophenyl)pyrimidin-2-yl]oxyphenyl]ethanone is sourced from PubChem (CID 172639870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).