[4-(5-dodecylpyrimidin-2-yl)phenyl] 4-fluorobenzoate

C29H35FN2O2 — CID 15332710

IUPAC[4-(5-dodecylpyrimidin-2-yl)phenyl] 4-fluorobenzoate
SMILESCCCCCCCCCCCCc1cnc(-c2ccc(OC(=O)c3ccc(F)cc3)cc2)nc1
InChIInChI=1S/C29H35FN2O2/c1-2-3-4-5-6-7-8-9-10-11-12-23-21-31-28(32-22-23)24-15-19-27(20-16-24)34-29(33)25-13-17-26(30)18-14-25/h13-22H,2-12H2,1H3
InChIKeyMWYZFEUMOQKFSY-UHFFFAOYSA-N
MW462.61 g/mol
LogP7.97
Rot. Bonds14

About [4-(5-dodecylpyrimidin-2-yl)phenyl] 4-fluorobenzoate

[4-(5-dodecylpyrimidin-2-yl)phenyl] 4-fluorobenzoate (PubChem CID 15332710) has the molecular formula C29H35FN2O2 and a molecular weight of 462.61 g/mol. Its IUPAC name is [4-(5-dodecylpyrimidin-2-yl)phenyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[4-(5-dodecylpyrimidin-2-yl)phenyl] 4-fluorobenzoate
PubChem CID15332710
Molecular FormulaC29H35FN2O2
Molecular Weight462.61 g/mol
Exact Mass462.27
IUPAC Name[4-(5-dodecylpyrimidin-2-yl)phenyl] 4-fluorobenzoate
SMILESCCCCCCCCCCCCc1cnc(-c2ccc(OC(=O)c3ccc(F)cc3)cc2)nc1
InChIInChI=1S/C29H35FN2O2/c1-2-3-4-5-6-7-8-9-10-11-12-23-21-31-28(32-22-23)24-15-19-27(20-16-24)34-29(33)25-13-17-26(30)18-14-25/h13-22H,2-12H2,1H3
InChIKeyMWYZFEUMOQKFSY-UHFFFAOYSA-N
XLogP7.97
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.61
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(5-dodecylpyrimidin-2-yl)phenyl] 4-fluorobenzoate?
The IUPAC name of [4-(5-dodecylpyrimidin-2-yl)phenyl] 4-fluorobenzoate (CID 15332710) is [4-(5-dodecylpyrimidin-2-yl)phenyl] 4-fluorobenzoate.
What is the SMILES notation for [4-(5-dodecylpyrimidin-2-yl)phenyl] 4-fluorobenzoate?
The canonical SMILES for [4-(5-dodecylpyrimidin-2-yl)phenyl] 4-fluorobenzoate is CCCCCCCCCCCCc1cnc(-c2ccc(OC(=O)c3ccc(F)cc3)cc2)nc1.
What is the InChIKey of [4-(5-dodecylpyrimidin-2-yl)phenyl] 4-fluorobenzoate?
The InChIKey is MWYZFEUMOQKFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN2O2/c1-2-3-4-5-6-7-8-9-10-11-12-23-21-31-28(32-22-23)24-15-19-27(20-16-24)34-29(33)25-13-17-26(30)18-14-25/h13-22H,2-12H2,1H3.
What are the key properties of [4-(5-dodecylpyrimidin-2-yl)phenyl] 4-fluorobenzoate?
[4-(5-dodecylpyrimidin-2-yl)phenyl] 4-fluorobenzoate has a molecular weight of 462.61 g/mol, XLogP of 7.97, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-dodecylpyrimidin-2-yl)phenyl] 4-fluorobenzoate is sourced from PubChem (CID 15332710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).