[4-(5-nonylpyrimidin-2-yl)phenyl] 4-[(2S)-2-fluorooctoxy]benzoate

C34H45FN2O3 — CID 54095380

IUPAC[4-(5-nonylpyrimidin-2-yl)phenyl] 4-[(2S)-2-fluorooctoxy]benzoate
SMILESCCCCCCCCCc1cnc(-c2ccc(OC(=O)c3ccc(OC[C@@H](F)CCCCCC)cc3)cc2)nc1
InChIInChI=1S/C34H45FN2O3/c1-3-5-7-9-10-11-12-14-27-24-36-33(37-25-27)28-16-22-32(23-17-28)40-34(38)29-18-20-31(21-19-29)39-26-30(35)15-13-8-6-4-2/h16-25,30H,3-15,26H2,1-2H3/t30-/m0/s1
InChIKeyMWSNPGDOXLCQSK-PMERELPUSA-N
MW548.74 g/mol
LogP9.34
Rot. Bonds19

About [4-(5-nonylpyrimidin-2-yl)phenyl] 4-[(2S)-2-fluorooctoxy]benzoate

[4-(5-nonylpyrimidin-2-yl)phenyl] 4-[(2S)-2-fluorooctoxy]benzoate (PubChem CID 54095380) has the molecular formula C34H45FN2O3 and a molecular weight of 548.74 g/mol. Its IUPAC name is [4-(5-nonylpyrimidin-2-yl)phenyl] 4-[(2S)-2-fluorooctoxy]benzoate.

Molecular Properties

Compound Name[4-(5-nonylpyrimidin-2-yl)phenyl] 4-[(2S)-2-fluorooctoxy]benzoate
PubChem CID54095380
Molecular FormulaC34H45FN2O3
Molecular Weight548.74 g/mol
Exact Mass548.34
IUPAC Name[4-(5-nonylpyrimidin-2-yl)phenyl] 4-[(2S)-2-fluorooctoxy]benzoate
SMILESCCCCCCCCCc1cnc(-c2ccc(OC(=O)c3ccc(OC[C@@H](F)CCCCCC)cc3)cc2)nc1
InChIInChI=1S/C34H45FN2O3/c1-3-5-7-9-10-11-12-14-27-24-36-33(37-25-27)28-16-22-32(23-17-28)40-34(38)29-18-20-31(21-19-29)39-26-30(35)15-13-8-6-4-2/h16-25,30H,3-15,26H2,1-2H3/t30-/m0/s1
InChIKeyMWSNPGDOXLCQSK-PMERELPUSA-N
XLogP9.34
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.74
LogP ≤ 59.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-(5-nonylpyrimidin-2-yl)phenyl] 4-[(2S)-2-fluorooctoxy]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(5-nonylpyrimidin-2-yl)phenyl] 4-[(2S)-2-fluorooctoxy]benzoate?
The IUPAC name of [4-(5-nonylpyrimidin-2-yl)phenyl] 4-[(2S)-2-fluorooctoxy]benzoate (CID 54095380) is [4-(5-nonylpyrimidin-2-yl)phenyl] 4-[(2S)-2-fluorooctoxy]benzoate.
What is the SMILES notation for [4-(5-nonylpyrimidin-2-yl)phenyl] 4-[(2S)-2-fluorooctoxy]benzoate?
The canonical SMILES for [4-(5-nonylpyrimidin-2-yl)phenyl] 4-[(2S)-2-fluorooctoxy]benzoate is CCCCCCCCCc1cnc(-c2ccc(OC(=O)c3ccc(OC[C@@H](F)CCCCCC)cc3)cc2)nc1.
What is the InChIKey of [4-(5-nonylpyrimidin-2-yl)phenyl] 4-[(2S)-2-fluorooctoxy]benzoate?
The InChIKey is MWSNPGDOXLCQSK-PMERELPUSA-N. The full InChI is InChI=1S/C34H45FN2O3/c1-3-5-7-9-10-11-12-14-27-24-36-33(37-25-27)28-16-22-32(23-17-28)40-34(38)29-18-20-31(21-19-29)39-26-30(35)15-13-8-6-4-2/h16-25,30H,3-15,26H2,1-2H3/t30-/m0/s1.
What are the key properties of [4-(5-nonylpyrimidin-2-yl)phenyl] 4-[(2S)-2-fluorooctoxy]benzoate?
[4-(5-nonylpyrimidin-2-yl)phenyl] 4-[(2S)-2-fluorooctoxy]benzoate has a molecular weight of 548.74 g/mol, XLogP of 9.34, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-nonylpyrimidin-2-yl)phenyl] 4-[(2S)-2-fluorooctoxy]benzoate is sourced from PubChem (CID 54095380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).