[5-(4-octylphenyl)pyrimidin-2-yl] 3-fluoro-4-octylbenzoate

C33H43FN2O2 — CID 54324025

IUPAC[5-(4-octylphenyl)pyrimidin-2-yl] 3-fluoro-4-octylbenzoate
SMILESCCCCCCCCc1ccc(-c2cnc(OC(=O)c3ccc(CCCCCCCC)c(F)c3)nc2)cc1
InChIInChI=1S/C33H43FN2O2/c1-3-5-7-9-11-13-15-26-17-19-27(20-18-26)30-24-35-33(36-25-30)38-32(37)29-22-21-28(31(34)23-29)16-14-12-10-8-6-4-2/h17-25H,3-16H2,1-2H3
InChIKeySTQGOVCKNPGXTA-UHFFFAOYSA-N
MW518.72 g/mol
LogP9.31
Rot. Bonds17

About [5-(4-octylphenyl)pyrimidin-2-yl] 3-fluoro-4-octylbenzoate

[5-(4-octylphenyl)pyrimidin-2-yl] 3-fluoro-4-octylbenzoate (PubChem CID 54324025) has the molecular formula C33H43FN2O2 and a molecular weight of 518.72 g/mol. Its IUPAC name is [5-(4-octylphenyl)pyrimidin-2-yl] 3-fluoro-4-octylbenzoate.

Molecular Properties

Compound Name[5-(4-octylphenyl)pyrimidin-2-yl] 3-fluoro-4-octylbenzoate
PubChem CID54324025
Molecular FormulaC33H43FN2O2
Molecular Weight518.72 g/mol
Exact Mass518.33
IUPAC Name[5-(4-octylphenyl)pyrimidin-2-yl] 3-fluoro-4-octylbenzoate
SMILESCCCCCCCCc1ccc(-c2cnc(OC(=O)c3ccc(CCCCCCCC)c(F)c3)nc2)cc1
InChIInChI=1S/C33H43FN2O2/c1-3-5-7-9-11-13-15-26-17-19-27(20-18-26)30-24-35-33(36-25-30)38-32(37)29-22-21-28(31(34)23-29)16-14-12-10-8-6-4-2/h17-25H,3-16H2,1-2H3
InChIKeySTQGOVCKNPGXTA-UHFFFAOYSA-N
XLogP9.31
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.72
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [5-(4-octylphenyl)pyrimidin-2-yl] 3-fluoro-4-octylbenzoate?
The IUPAC name of [5-(4-octylphenyl)pyrimidin-2-yl] 3-fluoro-4-octylbenzoate (CID 54324025) is [5-(4-octylphenyl)pyrimidin-2-yl] 3-fluoro-4-octylbenzoate.
What is the SMILES notation for [5-(4-octylphenyl)pyrimidin-2-yl] 3-fluoro-4-octylbenzoate?
The canonical SMILES for [5-(4-octylphenyl)pyrimidin-2-yl] 3-fluoro-4-octylbenzoate is CCCCCCCCc1ccc(-c2cnc(OC(=O)c3ccc(CCCCCCCC)c(F)c3)nc2)cc1.
What is the InChIKey of [5-(4-octylphenyl)pyrimidin-2-yl] 3-fluoro-4-octylbenzoate?
The InChIKey is STQGOVCKNPGXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43FN2O2/c1-3-5-7-9-11-13-15-26-17-19-27(20-18-26)30-24-35-33(36-25-30)38-32(37)29-22-21-28(31(34)23-29)16-14-12-10-8-6-4-2/h17-25H,3-16H2,1-2H3.
What are the key properties of [5-(4-octylphenyl)pyrimidin-2-yl] 3-fluoro-4-octylbenzoate?
[5-(4-octylphenyl)pyrimidin-2-yl] 3-fluoro-4-octylbenzoate has a molecular weight of 518.72 g/mol, XLogP of 9.31, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-octylphenyl)pyrimidin-2-yl] 3-fluoro-4-octylbenzoate is sourced from PubChem (CID 54324025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).