[(2S)-2-fluorooctyl] 4-[5-[2-(4-pentylphenyl)ethyl]pyrimidin-2-yl]benzoate

C32H41FN2O2 — CID 54114202

IUPAC[(2S)-2-fluorooctyl] 4-[5-[2-(4-pentylphenyl)ethyl]pyrimidin-2-yl]benzoate
SMILESCCCCCC[C@H](F)COC(=O)c1ccc(-c2ncc(CCc3ccc(CCCCC)cc3)cn2)cc1
InChIInChI=1S/C32H41FN2O2/c1-3-5-7-9-11-30(33)24-37-32(36)29-20-18-28(19-21-29)31-34-22-27(23-35-31)17-16-26-14-12-25(13-15-26)10-8-6-4-2/h12-15,18-23,30H,3-11,16-17,24H2,1-2H3/t30-/m0/s1
InChIKeyNJEXMNBDJZAWKQ-PMERELPUSA-N
MW504.69 g/mol
LogP8.13
Rot. Bonds16

About [(2S)-2-fluorooctyl] 4-[5-[2-(4-pentylphenyl)ethyl]pyrimidin-2-yl]benzoate

[(2S)-2-fluorooctyl] 4-[5-[2-(4-pentylphenyl)ethyl]pyrimidin-2-yl]benzoate (PubChem CID 54114202) has the molecular formula C32H41FN2O2 and a molecular weight of 504.69 g/mol. Its IUPAC name is [(2S)-2-fluorooctyl] 4-[5-[2-(4-pentylphenyl)ethyl]pyrimidin-2-yl]benzoate.

Molecular Properties

Compound Name[(2S)-2-fluorooctyl] 4-[5-[2-(4-pentylphenyl)ethyl]pyrimidin-2-yl]benzoate
PubChem CID54114202
Molecular FormulaC32H41FN2O2
Molecular Weight504.69 g/mol
Exact Mass504.32
IUPAC Name[(2S)-2-fluorooctyl] 4-[5-[2-(4-pentylphenyl)ethyl]pyrimidin-2-yl]benzoate
SMILESCCCCCC[C@H](F)COC(=O)c1ccc(-c2ncc(CCc3ccc(CCCCC)cc3)cn2)cc1
InChIInChI=1S/C32H41FN2O2/c1-3-5-7-9-11-30(33)24-37-32(36)29-20-18-28(19-21-29)31-34-22-27(23-35-31)17-16-26-14-12-25(13-15-26)10-8-6-4-2/h12-15,18-23,30H,3-11,16-17,24H2,1-2H3/t30-/m0/s1
InChIKeyNJEXMNBDJZAWKQ-PMERELPUSA-N
XLogP8.13
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.69
LogP ≤ 58.13
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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Related Compounds

2-[4-[(2S)-2-fluorooctoxy]phenyl]-5-octylpyrimidine
CID 22844431
octyl 4-(5-octylpyrimidin-2-yl)benzoate
CID 139479974
2-[4-[4-(2-fluorooctoxy)phenyl]phenyl]-5-heptylpyrimidine
CID 19991216
2-(4-decylphenyl)-5-[4-(2-fluorononoxy)phenyl]pyrimidine
CID 22161084
5-[4-(2-fluorooctoxy)phenyl]-2-(4-hexylphenyl)pyrimidine
CID 22161253
2-[4-(2-fluorooctoxy)phenyl]-5-(4-undecylphenyl)pyrimidine
CID 54155295
5-(4-decylphenyl)-2-[4-(2-fluorodecoxy)phenyl]pyrimidine
CID 54330983
5-[4-(2-fluoroheptoxy)phenyl]-2-(4-hexylphenyl)pyrimidine
CID 22161198
5-[4-(2-fluorododecoxy)phenyl]-2-(4-heptylphenyl)pyrimidine
CID 22161269
5-heptyl-2-[4-[2-(4-hexylphenyl)ethyl]phenyl]pyrimidine
CID 19992784
2-methylbutyl 4-[[4-(5-decylpyrimidin-2-yl)phenyl]-[[4-(5-decylpyrimidin-2-yl)phenyl]-[4-(2-methylbutoxycarbonyl)phenyl]methoxy]methyl]benzoate
CID 57133961
2-methylbutyl 4-[[4-(5-heptylpyrimidin-2-yl)phenyl]-[[4-(5-heptylpyrimidin-2-yl)phenyl]-[4-(2-methylbutoxycarbonyl)phenyl]methoxy]methyl]benzoate;2-methylbutyl 4-[[4-(5-hexylpyrimidin-2-yl)phenyl]-[[4-(5-hexylpyrimidin-2-yl)phenyl]-[4-(2-methylbutoxycarbonyl)phenyl]methoxy]methyl]benzoate
CID 88660622

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-fluorooctyl] 4-[5-[2-(4-pentylphenyl)ethyl]pyrimidin-2-yl]benzoate?
The IUPAC name of [(2S)-2-fluorooctyl] 4-[5-[2-(4-pentylphenyl)ethyl]pyrimidin-2-yl]benzoate (CID 54114202) is [(2S)-2-fluorooctyl] 4-[5-[2-(4-pentylphenyl)ethyl]pyrimidin-2-yl]benzoate.
What is the SMILES notation for [(2S)-2-fluorooctyl] 4-[5-[2-(4-pentylphenyl)ethyl]pyrimidin-2-yl]benzoate?
The canonical SMILES for [(2S)-2-fluorooctyl] 4-[5-[2-(4-pentylphenyl)ethyl]pyrimidin-2-yl]benzoate is CCCCCC[C@H](F)COC(=O)c1ccc(-c2ncc(CCc3ccc(CCCCC)cc3)cn2)cc1.
What is the InChIKey of [(2S)-2-fluorooctyl] 4-[5-[2-(4-pentylphenyl)ethyl]pyrimidin-2-yl]benzoate?
The InChIKey is NJEXMNBDJZAWKQ-PMERELPUSA-N. The full InChI is InChI=1S/C32H41FN2O2/c1-3-5-7-9-11-30(33)24-37-32(36)29-20-18-28(19-21-29)31-34-22-27(23-35-31)17-16-26-14-12-25(13-15-26)10-8-6-4-2/h12-15,18-23,30H,3-11,16-17,24H2,1-2H3/t30-/m0/s1.
What are the key properties of [(2S)-2-fluorooctyl] 4-[5-[2-(4-pentylphenyl)ethyl]pyrimidin-2-yl]benzoate?
[(2S)-2-fluorooctyl] 4-[5-[2-(4-pentylphenyl)ethyl]pyrimidin-2-yl]benzoate has a molecular weight of 504.69 g/mol, XLogP of 8.13, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-fluorooctyl] 4-[5-[2-(4-pentylphenyl)ethyl]pyrimidin-2-yl]benzoate is sourced from PubChem (CID 54114202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).