[2-[4-(4-nonylphenyl)phenyl]pyrimidin-5-yl] [(2S)-octan-2-yl] carbonate

C34H46N2O3 — CID 18647398

IUPAC[2-[4-(4-nonylphenyl)phenyl]pyrimidin-5-yl] [(2S)-octan-2-yl] carbonate
SMILESCCCCCCCCCc1ccc(-c2ccc(-c3ncc(OC(=O)O[C@@H](C)CCCCCC)cn3)cc2)cc1
InChIInChI=1S/C34H46N2O3/c1-4-6-8-10-11-12-14-16-28-17-19-29(20-18-28)30-21-23-31(24-22-30)33-35-25-32(26-36-33)39-34(37)38-27(3)15-13-9-7-5-2/h17-27H,4-16H2,1-3H3/t27-/m0/s1
InChIKeyRYZUXKJDLXALPD-MHZLTWQESA-N
MW530.75 g/mol
LogP9.98
Rot. Bonds17

About [2-[4-(4-nonylphenyl)phenyl]pyrimidin-5-yl] [(2S)-octan-2-yl] carbonate

[2-[4-(4-nonylphenyl)phenyl]pyrimidin-5-yl] [(2S)-octan-2-yl] carbonate (PubChem CID 18647398) has the molecular formula C34H46N2O3 and a molecular weight of 530.75 g/mol. Its IUPAC name is [2-[4-(4-nonylphenyl)phenyl]pyrimidin-5-yl] [(2S)-octan-2-yl] carbonate.

Molecular Properties

Compound Name[2-[4-(4-nonylphenyl)phenyl]pyrimidin-5-yl] [(2S)-octan-2-yl] carbonate
PubChem CID18647398
Molecular FormulaC34H46N2O3
Molecular Weight530.75 g/mol
Exact Mass530.35
IUPAC Name[2-[4-(4-nonylphenyl)phenyl]pyrimidin-5-yl] [(2S)-octan-2-yl] carbonate
SMILESCCCCCCCCCc1ccc(-c2ccc(-c3ncc(OC(=O)O[C@@H](C)CCCCCC)cn3)cc2)cc1
InChIInChI=1S/C34H46N2O3/c1-4-6-8-10-11-12-14-16-28-17-19-29(20-18-28)30-21-23-31(24-22-30)33-35-25-32(26-36-33)39-34(37)38-27(3)15-13-9-7-5-2/h17-27H,4-16H2,1-3H3/t27-/m0/s1
InChIKeyRYZUXKJDLXALPD-MHZLTWQESA-N
XLogP9.98
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.75
LogP ≤ 59.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(5-decoxypyrimidin-2-yl)phenyl]phenyl] [(2R)-octan-2-yl] carbonate
CID 18647369
[2-[4-(5-propanoyloxyhexyl)phenyl]pyrimidin-5-yl] dodec-3-enoate
CID 54206398
[2-[4-(4-octylphenyl)phenyl]pyrimidin-5-yl] (6R)-6-methyloctanoate
CID 18647361
[2-(4-octylphenyl)pyrimidin-5-yl] 2-methylbutanoate
CID 19843787
[2-(4-nonylphenyl)pyrimidin-5-yl] 4-nonylbenzoate
CID 54124153
[2-[4-(4-heptylphenyl)phenyl]pyrimidin-5-yl] (2S,3S)-2-chloro-3-methylpentanoate
CID 57270745
[2-(4-dodecylphenyl)pyrimidin-5-yl] decanoate
CID 23055873
[2-(4-undecylphenyl)pyrimidin-5-yl] tridecanoate
CID 23055815
[2-(4-hexylphenyl)pyrimidin-5-yl] dodecanoate
CID 23055799
[2-[4-(5-acetyloxyhexyl)phenyl]pyrimidin-5-yl] (Z)-oct-3-enoate
CID 67635715
[2-[4-(5-prop-2-enoyloxyhexyl)phenyl]pyrimidin-5-yl] undec-10-enoate
CID 19017290
octan-2-yl 4-[6-(4-heptylphenyl)-3-pyridinyl]benzoate
CID 54176433

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-nonylphenyl)phenyl]pyrimidin-5-yl] [(2S)-octan-2-yl] carbonate?
The IUPAC name of [2-[4-(4-nonylphenyl)phenyl]pyrimidin-5-yl] [(2S)-octan-2-yl] carbonate (CID 18647398) is [2-[4-(4-nonylphenyl)phenyl]pyrimidin-5-yl] [(2S)-octan-2-yl] carbonate.
What is the SMILES notation for [2-[4-(4-nonylphenyl)phenyl]pyrimidin-5-yl] [(2S)-octan-2-yl] carbonate?
The canonical SMILES for [2-[4-(4-nonylphenyl)phenyl]pyrimidin-5-yl] [(2S)-octan-2-yl] carbonate is CCCCCCCCCc1ccc(-c2ccc(-c3ncc(OC(=O)O[C@@H](C)CCCCCC)cn3)cc2)cc1.
What is the InChIKey of [2-[4-(4-nonylphenyl)phenyl]pyrimidin-5-yl] [(2S)-octan-2-yl] carbonate?
The InChIKey is RYZUXKJDLXALPD-MHZLTWQESA-N. The full InChI is InChI=1S/C34H46N2O3/c1-4-6-8-10-11-12-14-16-28-17-19-29(20-18-28)30-21-23-31(24-22-30)33-35-25-32(26-36-33)39-34(37)38-27(3)15-13-9-7-5-2/h17-27H,4-16H2,1-3H3/t27-/m0/s1.
What are the key properties of [2-[4-(4-nonylphenyl)phenyl]pyrimidin-5-yl] [(2S)-octan-2-yl] carbonate?
[2-[4-(4-nonylphenyl)phenyl]pyrimidin-5-yl] [(2S)-octan-2-yl] carbonate has a molecular weight of 530.75 g/mol, XLogP of 9.98, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-nonylphenyl)phenyl]pyrimidin-5-yl] [(2S)-octan-2-yl] carbonate is sourced from PubChem (CID 18647398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).