2-[4-[4-(2-fluorooctoxy)phenyl]phenyl]-5-heptylpyrimidine

C31H41FN2O — CID 19991216

IUPAC2-[4-[4-(2-fluorooctoxy)phenyl]phenyl]-5-heptylpyrimidine
SMILESCCCCCCCc1cnc(-c2ccc(-c3ccc(OCC(F)CCCCCC)cc3)cc2)nc1
InChIInChI=1S/C31H41FN2O/c1-3-5-7-9-10-12-25-22-33-31(34-23-25)28-16-14-26(15-17-28)27-18-20-30(21-19-27)35-24-29(32)13-11-8-6-4-2/h14-23,29H,3-13,24H2,1-2H3
InChIKeyIUQOLYPJXRNGOX-UHFFFAOYSA-N
MW476.68 g/mol
LogP9.01
Rot. Bonds16

About 2-[4-[4-(2-fluorooctoxy)phenyl]phenyl]-5-heptylpyrimidine

2-[4-[4-(2-fluorooctoxy)phenyl]phenyl]-5-heptylpyrimidine (PubChem CID 19991216) has the molecular formula C31H41FN2O and a molecular weight of 476.68 g/mol. Its IUPAC name is 2-[4-[4-(2-fluorooctoxy)phenyl]phenyl]-5-heptylpyrimidine.

Molecular Properties

Compound Name2-[4-[4-(2-fluorooctoxy)phenyl]phenyl]-5-heptylpyrimidine
PubChem CID19991216
Molecular FormulaC31H41FN2O
Molecular Weight476.68 g/mol
Exact Mass476.32
IUPAC Name2-[4-[4-(2-fluorooctoxy)phenyl]phenyl]-5-heptylpyrimidine
SMILESCCCCCCCc1cnc(-c2ccc(-c3ccc(OCC(F)CCCCCC)cc3)cc2)nc1
InChIInChI=1S/C31H41FN2O/c1-3-5-7-9-10-12-25-22-33-31(34-23-25)28-16-14-26(15-17-28)27-18-20-30(21-19-27)35-24-29(32)13-11-8-6-4-2/h14-23,29H,3-13,24H2,1-2H3
InChIKeyIUQOLYPJXRNGOX-UHFFFAOYSA-N
XLogP9.01
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.68
LogP ≤ 59.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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
2-[4-(2,6-difluorononoxy)phenyl]-5-octylpyrimidine
CID 18697396
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-decyl-2-[4-[(2S,6S)-2-fluoro-6-methyloctoxy]phenyl]pyrimidine
CID 15476090
2-[4-(2-fluoro-5-methyldecoxy)phenyl]-5-undecylpyrimidine
CID 18697310
2-[4-(2,4-difluorooctoxy)phenyl]-5-octylpyrimidine
CID 18697200
5-decyl-2-[4-(2,5-difluoroheptoxy)phenyl]pyrimidine
CID 18697305

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-fluorooctoxy)phenyl]phenyl]-5-heptylpyrimidine?
The IUPAC name of 2-[4-[4-(2-fluorooctoxy)phenyl]phenyl]-5-heptylpyrimidine (CID 19991216) is 2-[4-[4-(2-fluorooctoxy)phenyl]phenyl]-5-heptylpyrimidine.
What is the SMILES notation for 2-[4-[4-(2-fluorooctoxy)phenyl]phenyl]-5-heptylpyrimidine?
The canonical SMILES for 2-[4-[4-(2-fluorooctoxy)phenyl]phenyl]-5-heptylpyrimidine is CCCCCCCc1cnc(-c2ccc(-c3ccc(OCC(F)CCCCCC)cc3)cc2)nc1.
What is the InChIKey of 2-[4-[4-(2-fluorooctoxy)phenyl]phenyl]-5-heptylpyrimidine?
The InChIKey is IUQOLYPJXRNGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41FN2O/c1-3-5-7-9-10-12-25-22-33-31(34-23-25)28-16-14-26(15-17-28)27-18-20-30(21-19-27)35-24-29(32)13-11-8-6-4-2/h14-23,29H,3-13,24H2,1-2H3.
What are the key properties of 2-[4-[4-(2-fluorooctoxy)phenyl]phenyl]-5-heptylpyrimidine?
2-[4-[4-(2-fluorooctoxy)phenyl]phenyl]-5-heptylpyrimidine has a molecular weight of 476.68 g/mol, XLogP of 9.01, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-fluorooctoxy)phenyl]phenyl]-5-heptylpyrimidine is sourced from PubChem (CID 19991216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).