[2-(4-nonylphenyl)pyrimidin-5-yl] 4-nonylbenzoate

C35H48N2O2 — CID 54124153

IUPAC[2-(4-nonylphenyl)pyrimidin-5-yl] 4-nonylbenzoate
SMILESCCCCCCCCCc1ccc(C(=O)Oc2cnc(-c3ccc(CCCCCCCCC)cc3)nc2)cc1
InChIInChI=1S/C35H48N2O2/c1-3-5-7-9-11-13-15-17-29-19-23-31(24-20-29)34-36-27-33(28-37-34)39-35(38)32-25-21-30(22-26-32)18-16-14-12-10-8-6-4-2/h19-28H,3-18H2,1-2H3
InChIKeyNPUKSCVAKZIKSY-UHFFFAOYSA-N
MW528.78 g/mol
LogP9.95
Rot. Bonds19

About [2-(4-nonylphenyl)pyrimidin-5-yl] 4-nonylbenzoate

[2-(4-nonylphenyl)pyrimidin-5-yl] 4-nonylbenzoate (PubChem CID 54124153) has the molecular formula C35H48N2O2 and a molecular weight of 528.78 g/mol. Its IUPAC name is [2-(4-nonylphenyl)pyrimidin-5-yl] 4-nonylbenzoate.

Molecular Properties

Compound Name[2-(4-nonylphenyl)pyrimidin-5-yl] 4-nonylbenzoate
PubChem CID54124153
Molecular FormulaC35H48N2O2
Molecular Weight528.78 g/mol
Exact Mass528.37
IUPAC Name[2-(4-nonylphenyl)pyrimidin-5-yl] 4-nonylbenzoate
SMILESCCCCCCCCCc1ccc(C(=O)Oc2cnc(-c3ccc(CCCCCCCCC)cc3)nc2)cc1
InChIInChI=1S/C35H48N2O2/c1-3-5-7-9-11-13-15-17-29-19-23-31(24-20-29)34-36-27-33(28-37-34)39-35(38)32-25-21-30(22-26-32)18-16-14-12-10-8-6-4-2/h19-28H,3-18H2,1-2H3
InChIKeyNPUKSCVAKZIKSY-UHFFFAOYSA-N
XLogP9.95
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.78
LogP ≤ 59.95
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

[4-(5-decylpyrimidin-2-yl)phenyl] 4-(5-propylpyrimidin-2-yl)benzoate
CID 19992729
[4-(5-propylpyrimidin-2-yl)phenyl] 4-(5-hexylpyrimidin-2-yl)benzoate
CID 19992748
[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
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
[6-(4-butoxyphenyl)-3-pyridinyl] 4-nonylbenzoate
CID 139624220
[4-[(2S)-2-methylbutyl]phenyl] 4-(5-octylpyrimidin-2-yl)benzoate
CID 18632537
[2-(4-octylphenyl)pyrimidin-5-yl] 2-methylbutanoate
CID 19843787
[4-(4-ethylphenyl)phenyl] 4-heptylbenzoate
CID 54078872
[4-(5-hexoxy-2-pyridinyl)phenyl] 4-hexylbenzoate
CID 139624097
[4-(5-decoxy-2-pyridinyl)phenyl] 4-decylbenzoate
CID 139624208

Frequently Asked Questions

What is the IUPAC name of [2-(4-nonylphenyl)pyrimidin-5-yl] 4-nonylbenzoate?
The IUPAC name of [2-(4-nonylphenyl)pyrimidin-5-yl] 4-nonylbenzoate (CID 54124153) is [2-(4-nonylphenyl)pyrimidin-5-yl] 4-nonylbenzoate.
What is the SMILES notation for [2-(4-nonylphenyl)pyrimidin-5-yl] 4-nonylbenzoate?
The canonical SMILES for [2-(4-nonylphenyl)pyrimidin-5-yl] 4-nonylbenzoate is CCCCCCCCCc1ccc(C(=O)Oc2cnc(-c3ccc(CCCCCCCCC)cc3)nc2)cc1.
What is the InChIKey of [2-(4-nonylphenyl)pyrimidin-5-yl] 4-nonylbenzoate?
The InChIKey is NPUKSCVAKZIKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N2O2/c1-3-5-7-9-11-13-15-17-29-19-23-31(24-20-29)34-36-27-33(28-37-34)39-35(38)32-25-21-30(22-26-32)18-16-14-12-10-8-6-4-2/h19-28H,3-18H2,1-2H3.
What are the key properties of [2-(4-nonylphenyl)pyrimidin-5-yl] 4-nonylbenzoate?
[2-(4-nonylphenyl)pyrimidin-5-yl] 4-nonylbenzoate has a molecular weight of 528.78 g/mol, XLogP of 9.95, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nonylphenyl)pyrimidin-5-yl] 4-nonylbenzoate is sourced from PubChem (CID 54124153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).