[4-[4-(4-methoxyphenyl)pyrimidin-2-yl]phenyl] 4-fluorobenzoate

C24H17FN2O3 — CID 2767843

IUPAC[4-[4-(4-methoxyphenyl)pyrimidin-2-yl]phenyl] 4-fluorobenzoate
SMILESCOc1ccc(-c2ccnc(-c3ccc(OC(=O)c4ccc(F)cc4)cc3)n2)cc1
InChIInChI=1S/C24H17FN2O3/c1-29-20-10-4-16(5-11-20)22-14-15-26-23(27-22)17-6-12-21(13-7-17)30-24(28)18-2-8-19(25)9-3-18/h2-15H,1H3
InChIKeyMOZKCUTZLJJSKU-UHFFFAOYSA-N
MW400.41 g/mol
LogP5.18
Rot. Bonds5

About [4-[4-(4-methoxyphenyl)pyrimidin-2-yl]phenyl] 4-fluorobenzoate

[4-[4-(4-methoxyphenyl)pyrimidin-2-yl]phenyl] 4-fluorobenzoate (PubChem CID 2767843) has the molecular formula C24H17FN2O3 and a molecular weight of 400.41 g/mol. Its IUPAC name is [4-[4-(4-methoxyphenyl)pyrimidin-2-yl]phenyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[4-[4-(4-methoxyphenyl)pyrimidin-2-yl]phenyl] 4-fluorobenzoate
PubChem CID2767843
Molecular FormulaC24H17FN2O3
Molecular Weight400.41 g/mol
Exact Mass400.12
IUPAC Name[4-[4-(4-methoxyphenyl)pyrimidin-2-yl]phenyl] 4-fluorobenzoate
SMILESCOc1ccc(-c2ccnc(-c3ccc(OC(=O)c4ccc(F)cc4)cc3)n2)cc1
InChIInChI=1S/C24H17FN2O3/c1-29-20-10-4-16(5-11-20)22-14-15-26-23(27-22)17-6-12-21(13-7-17)30-24(28)18-2-8-19(25)9-3-18/h2-15H,1H3
InChIKeyMOZKCUTZLJJSKU-UHFFFAOYSA-N
XLogP5.18
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.41
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-methoxyphenyl)pyrimidin-2-yl]phenyl] 4-fluorobenzoate?
The IUPAC name of [4-[4-(4-methoxyphenyl)pyrimidin-2-yl]phenyl] 4-fluorobenzoate (CID 2767843) is [4-[4-(4-methoxyphenyl)pyrimidin-2-yl]phenyl] 4-fluorobenzoate.
What is the SMILES notation for [4-[4-(4-methoxyphenyl)pyrimidin-2-yl]phenyl] 4-fluorobenzoate?
The canonical SMILES for [4-[4-(4-methoxyphenyl)pyrimidin-2-yl]phenyl] 4-fluorobenzoate is COc1ccc(-c2ccnc(-c3ccc(OC(=O)c4ccc(F)cc4)cc3)n2)cc1.
What is the InChIKey of [4-[4-(4-methoxyphenyl)pyrimidin-2-yl]phenyl] 4-fluorobenzoate?
The InChIKey is MOZKCUTZLJJSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN2O3/c1-29-20-10-4-16(5-11-20)22-14-15-26-23(27-22)17-6-12-21(13-7-17)30-24(28)18-2-8-19(25)9-3-18/h2-15H,1H3.
What are the key properties of [4-[4-(4-methoxyphenyl)pyrimidin-2-yl]phenyl] 4-fluorobenzoate?
[4-[4-(4-methoxyphenyl)pyrimidin-2-yl]phenyl] 4-fluorobenzoate has a molecular weight of 400.41 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-methoxyphenyl)pyrimidin-2-yl]phenyl] 4-fluorobenzoate is sourced from PubChem (CID 2767843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).