[4-[4-(5-decoxypyrimidin-2-yl)phenyl]phenyl] [(1S)-1-fluorobutyl] carbonate

C31H39FN2O4 — CID 18647444

IUPAC[4-[4-(5-decoxypyrimidin-2-yl)phenyl]phenyl] [(1S)-1-fluorobutyl] carbonate
SMILESCCCCCCCCCCOc1cnc(-c2ccc(-c3ccc(OC(=O)O[C@@H](F)CCC)cc3)cc2)nc1
InChIInChI=1S/C31H39FN2O4/c1-3-5-6-7-8-9-10-11-21-36-28-22-33-30(34-23-28)26-15-13-24(14-16-26)25-17-19-27(20-18-25)37-31(35)38-29(32)12-4-2/h13-20,22-23,29H,3-12,21H2,1-2H3/t29-/m1/s1
InChIKeyZHSORXRBTJILLX-GDLZYMKVSA-N
MW522.66 g/mol
LogP8.94
Rot. Bonds16

About [4-[4-(5-decoxypyrimidin-2-yl)phenyl]phenyl] [(1S)-1-fluorobutyl] carbonate

[4-[4-(5-decoxypyrimidin-2-yl)phenyl]phenyl] [(1S)-1-fluorobutyl] carbonate (PubChem CID 18647444) has the molecular formula C31H39FN2O4 and a molecular weight of 522.66 g/mol. Its IUPAC name is [4-[4-(5-decoxypyrimidin-2-yl)phenyl]phenyl] [(1S)-1-fluorobutyl] carbonate.

Molecular Properties

Compound Name[4-[4-(5-decoxypyrimidin-2-yl)phenyl]phenyl] [(1S)-1-fluorobutyl] carbonate
PubChem CID18647444
Molecular FormulaC31H39FN2O4
Molecular Weight522.66 g/mol
Exact Mass522.29
IUPAC Name[4-[4-(5-decoxypyrimidin-2-yl)phenyl]phenyl] [(1S)-1-fluorobutyl] carbonate
SMILESCCCCCCCCCCOc1cnc(-c2ccc(-c3ccc(OC(=O)O[C@@H](F)CCC)cc3)cc2)nc1
InChIInChI=1S/C31H39FN2O4/c1-3-5-6-7-8-9-10-11-21-36-28-22-33-30(34-23-28)26-15-13-24(14-16-26)25-17-19-27(20-18-25)37-31(35)38-29(32)12-4-2/h13-20,22-23,29H,3-12,21H2,1-2H3/t29-/m1/s1
InChIKeyZHSORXRBTJILLX-GDLZYMKVSA-N
XLogP8.94
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.66
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(5-decoxypyrimidin-2-yl)phenyl]phenyl] [(2R)-octan-2-yl] carbonate
CID 18647369
5-octoxy-2-[4-[7-[4-[5-[7-[4-(4-octoxyphenyl)phenoxy]heptoxy]pyrimidin-2-yl]phenoxy]heptoxy]phenyl]pyrimidine
CID 132525748
5-heptoxy-2-(4-octoxyphenyl)pyrimidine
CID 14794369
[4-(5-dodecoxypyrimidin-2-yl)phenyl] 4-methylhexanoate
CID 23180791
2-[4-(3-fluoroundecoxy)phenyl]-5-octoxypyrimidine
CID 19105702
[4-[5-(4-hexoxybutoxy)pyrimidin-2-yl]phenyl] heptanoate
CID 139711500
4-(5-dodecoxypyrimidin-2-yl)benzoic acid
CID 19895119
[4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 2-methylhexanoate
CID 15745208
4-[4-(5-hexoxypyrimidin-2-yl)phenyl]phenol
CID 136830873
2-[4-[(3S)-3-fluorodecoxy]phenyl]-5-[(3S)-3-fluorooctoxy]pyrimidine
CID 67849174
4-[4-(5-octoxypyrimidin-2-yl)phenoxy]butan-2-yl butanoate
CID 19823074
6-[2-(4-hexoxyphenyl)pyrimidin-5-yl]oxyhexan-1-ol
CID 18977783

Frequently Asked Questions

What is the IUPAC name of [4-[4-(5-decoxypyrimidin-2-yl)phenyl]phenyl] [(1S)-1-fluorobutyl] carbonate?
The IUPAC name of [4-[4-(5-decoxypyrimidin-2-yl)phenyl]phenyl] [(1S)-1-fluorobutyl] carbonate (CID 18647444) is [4-[4-(5-decoxypyrimidin-2-yl)phenyl]phenyl] [(1S)-1-fluorobutyl] carbonate.
What is the SMILES notation for [4-[4-(5-decoxypyrimidin-2-yl)phenyl]phenyl] [(1S)-1-fluorobutyl] carbonate?
The canonical SMILES for [4-[4-(5-decoxypyrimidin-2-yl)phenyl]phenyl] [(1S)-1-fluorobutyl] carbonate is CCCCCCCCCCOc1cnc(-c2ccc(-c3ccc(OC(=O)O[C@@H](F)CCC)cc3)cc2)nc1.
What is the InChIKey of [4-[4-(5-decoxypyrimidin-2-yl)phenyl]phenyl] [(1S)-1-fluorobutyl] carbonate?
The InChIKey is ZHSORXRBTJILLX-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H39FN2O4/c1-3-5-6-7-8-9-10-11-21-36-28-22-33-30(34-23-28)26-15-13-24(14-16-26)25-17-19-27(20-18-25)37-31(35)38-29(32)12-4-2/h13-20,22-23,29H,3-12,21H2,1-2H3/t29-/m1/s1.
What are the key properties of [4-[4-(5-decoxypyrimidin-2-yl)phenyl]phenyl] [(1S)-1-fluorobutyl] carbonate?
[4-[4-(5-decoxypyrimidin-2-yl)phenyl]phenyl] [(1S)-1-fluorobutyl] carbonate has a molecular weight of 522.66 g/mol, XLogP of 8.94, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(5-decoxypyrimidin-2-yl)phenyl]phenyl] [(1S)-1-fluorobutyl] carbonate is sourced from PubChem (CID 18647444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).