[4-[4-(5-decoxypyrimidin-2-yl)phenyl]phenyl] [(2R)-octan-2-yl] carbonate

C35H48N2O4 — CID 18647369

IUPAC[4-[4-(5-decoxypyrimidin-2-yl)phenyl]phenyl] [(2R)-octan-2-yl] carbonate
SMILESCCCCCCCCCCOc1cnc(-c2ccc(-c3ccc(OC(=O)O[C@H](C)CCCCCC)cc3)cc2)nc1
InChIInChI=1S/C35H48N2O4/c1-4-6-8-10-11-12-13-15-25-39-33-26-36-34(37-27-33)31-19-17-29(18-20-31)30-21-23-32(24-22-30)41-35(38)40-28(3)16-14-9-7-5-2/h17-24,26-28H,4-16,25H2,1-3H3/t28-/m1/s1
InChIKeySPADYYBRCHKRNJ-MUUNZHRXSA-N
MW560.78 g/mol
LogP10.20
Rot. Bonds19

About [4-[4-(5-decoxypyrimidin-2-yl)phenyl]phenyl] [(2R)-octan-2-yl] carbonate

[4-[4-(5-decoxypyrimidin-2-yl)phenyl]phenyl] [(2R)-octan-2-yl] carbonate (PubChem CID 18647369) has the molecular formula C35H48N2O4 and a molecular weight of 560.78 g/mol. Its IUPAC name is [4-[4-(5-decoxypyrimidin-2-yl)phenyl]phenyl] [(2R)-octan-2-yl] carbonate.

Molecular Properties

Compound Name[4-[4-(5-decoxypyrimidin-2-yl)phenyl]phenyl] [(2R)-octan-2-yl] carbonate
PubChem CID18647369
Molecular FormulaC35H48N2O4
Molecular Weight560.78 g/mol
Exact Mass560.36
IUPAC Name[4-[4-(5-decoxypyrimidin-2-yl)phenyl]phenyl] [(2R)-octan-2-yl] carbonate
SMILESCCCCCCCCCCOc1cnc(-c2ccc(-c3ccc(OC(=O)O[C@H](C)CCCCCC)cc3)cc2)nc1
InChIInChI=1S/C35H48N2O4/c1-4-6-8-10-11-12-13-15-25-39-33-26-36-34(37-27-33)31-19-17-29(18-20-31)30-21-23-32(24-22-30)41-35(38)40-28(3)16-14-9-7-5-2/h17-24,26-28H,4-16,25H2,1-3H3/t28-/m1/s1
InChIKeySPADYYBRCHKRNJ-MUUNZHRXSA-N
XLogP10.20
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.78
LogP ≤ 510.20
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] [(1S)-1-fluorobutyl] carbonate
CID 18647444
[2-[4-(4-nonylphenyl)phenyl]pyrimidin-5-yl] [(2S)-octan-2-yl] carbonate
CID 18647398
4-[4-(5-octoxypyrimidin-2-yl)phenoxy]butan-2-yl butanoate
CID 19823074
[(2S)-octan-2-yl] 4-[4-[4-[9-[4-[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonylphenoxy]nonoxy]benzoyl]oxyphenyl]benzoate
CID 101213616
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-hexoxyphenyl)benzoate
CID 102103966
[4-(5-dodecoxypyrimidin-2-yl)phenyl] 4-methylhexanoate
CID 23180791
5-octoxy-2-[4-[7-[4-[5-[7-[4-(4-octoxyphenyl)phenoxy]heptoxy]pyrimidin-2-yl]phenoxy]heptoxy]phenyl]pyrimidine
CID 132525748
octan-2-yl 4-(4-octoxyphenyl)benzoate
CID 14548828
[4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 2-methylhexanoate
CID 15745208
5-heptoxy-2-(4-octoxyphenyl)pyrimidine
CID 14794369
5-(6-methyloctoxy)-2-(4-octoxyphenyl)pyrimidine
CID 19869285
5-(8-methyldecoxy)-2-(4-octoxyphenyl)pyrimidine
CID 14496398

Frequently Asked Questions

What is the IUPAC name of [4-[4-(5-decoxypyrimidin-2-yl)phenyl]phenyl] [(2R)-octan-2-yl] carbonate?
The IUPAC name of [4-[4-(5-decoxypyrimidin-2-yl)phenyl]phenyl] [(2R)-octan-2-yl] carbonate (CID 18647369) is [4-[4-(5-decoxypyrimidin-2-yl)phenyl]phenyl] [(2R)-octan-2-yl] carbonate.
What is the SMILES notation for [4-[4-(5-decoxypyrimidin-2-yl)phenyl]phenyl] [(2R)-octan-2-yl] carbonate?
The canonical SMILES for [4-[4-(5-decoxypyrimidin-2-yl)phenyl]phenyl] [(2R)-octan-2-yl] carbonate is CCCCCCCCCCOc1cnc(-c2ccc(-c3ccc(OC(=O)O[C@H](C)CCCCCC)cc3)cc2)nc1.
What is the InChIKey of [4-[4-(5-decoxypyrimidin-2-yl)phenyl]phenyl] [(2R)-octan-2-yl] carbonate?
The InChIKey is SPADYYBRCHKRNJ-MUUNZHRXSA-N. The full InChI is InChI=1S/C35H48N2O4/c1-4-6-8-10-11-12-13-15-25-39-33-26-36-34(37-27-33)31-19-17-29(18-20-31)30-21-23-32(24-22-30)41-35(38)40-28(3)16-14-9-7-5-2/h17-24,26-28H,4-16,25H2,1-3H3/t28-/m1/s1.
What are the key properties of [4-[4-(5-decoxypyrimidin-2-yl)phenyl]phenyl] [(2R)-octan-2-yl] carbonate?
[4-[4-(5-decoxypyrimidin-2-yl)phenyl]phenyl] [(2R)-octan-2-yl] carbonate has a molecular weight of 560.78 g/mol, XLogP of 10.20, 19 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] [(2R)-octan-2-yl] carbonate is sourced from PubChem (CID 18647369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).