methyl 4-[2-[3-fluoro-4-(2-fluorooctoxy)phenyl]pyrimidin-5-yl]benzoate

C26H28F2N2O3 — CID 18945848

IUPACmethyl 4-[2-[3-fluoro-4-(2-fluorooctoxy)phenyl]pyrimidin-5-yl]benzoate
SMILESCCCCCCC(F)COc1ccc(-c2ncc(-c3ccc(C(=O)OC)cc3)cn2)cc1F
InChIInChI=1S/C26H28F2N2O3/c1-3-4-5-6-7-22(27)17-33-24-13-12-20(14-23(24)28)25-29-15-21(16-30-25)18-8-10-19(11-9-18)26(31)32-2/h8-16,22H,3-7,17H2,1-2H3
InChIKeyCZCZNWPYONHSRK-UHFFFAOYSA-N
MW454.52 g/mol
LogP6.42
Rot. Bonds11

About methyl 4-[2-[3-fluoro-4-(2-fluorooctoxy)phenyl]pyrimidin-5-yl]benzoate

methyl 4-[2-[3-fluoro-4-(2-fluorooctoxy)phenyl]pyrimidin-5-yl]benzoate (PubChem CID 18945848) has the molecular formula C26H28F2N2O3 and a molecular weight of 454.52 g/mol. Its IUPAC name is methyl 4-[2-[3-fluoro-4-(2-fluorooctoxy)phenyl]pyrimidin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[3-fluoro-4-(2-fluorooctoxy)phenyl]pyrimidin-5-yl]benzoate
PubChem CID18945848
Molecular FormulaC26H28F2N2O3
Molecular Weight454.52 g/mol
Exact Mass454.21
IUPAC Namemethyl 4-[2-[3-fluoro-4-(2-fluorooctoxy)phenyl]pyrimidin-5-yl]benzoate
SMILESCCCCCCC(F)COc1ccc(-c2ncc(-c3ccc(C(=O)OC)cc3)cn2)cc1F
InChIInChI=1S/C26H28F2N2O3/c1-3-4-5-6-7-22(27)17-33-24-13-12-20(14-23(24)28)25-29-15-21(16-30-25)18-8-10-19(11-9-18)26(31)32-2/h8-16,22H,3-7,17H2,1-2H3
InChIKeyCZCZNWPYONHSRK-UHFFFAOYSA-N
XLogP6.42
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.52
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[3-fluoro-4-(2-fluorooctoxy)phenyl]pyrimidin-5-yl]benzoate?
The IUPAC name of methyl 4-[2-[3-fluoro-4-(2-fluorooctoxy)phenyl]pyrimidin-5-yl]benzoate (CID 18945848) is methyl 4-[2-[3-fluoro-4-(2-fluorooctoxy)phenyl]pyrimidin-5-yl]benzoate.
What is the SMILES notation for methyl 4-[2-[3-fluoro-4-(2-fluorooctoxy)phenyl]pyrimidin-5-yl]benzoate?
The canonical SMILES for methyl 4-[2-[3-fluoro-4-(2-fluorooctoxy)phenyl]pyrimidin-5-yl]benzoate is CCCCCCC(F)COc1ccc(-c2ncc(-c3ccc(C(=O)OC)cc3)cn2)cc1F.
What is the InChIKey of methyl 4-[2-[3-fluoro-4-(2-fluorooctoxy)phenyl]pyrimidin-5-yl]benzoate?
The InChIKey is CZCZNWPYONHSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N2O3/c1-3-4-5-6-7-22(27)17-33-24-13-12-20(14-23(24)28)25-29-15-21(16-30-25)18-8-10-19(11-9-18)26(31)32-2/h8-16,22H,3-7,17H2,1-2H3.
What are the key properties of methyl 4-[2-[3-fluoro-4-(2-fluorooctoxy)phenyl]pyrimidin-5-yl]benzoate?
methyl 4-[2-[3-fluoro-4-(2-fluorooctoxy)phenyl]pyrimidin-5-yl]benzoate has a molecular weight of 454.52 g/mol, XLogP of 6.42, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[3-fluoro-4-(2-fluorooctoxy)phenyl]pyrimidin-5-yl]benzoate is sourced from PubChem (CID 18945848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).