[4-[2-(4-nonylphenyl)pyrimidin-5-yl]phenyl] 3-methylpentanoate

C31H40N2O2 — CID 19866194

IUPAC[4-[2-(4-nonylphenyl)pyrimidin-5-yl]phenyl] 3-methylpentanoate
SMILESCCCCCCCCCc1ccc(-c2ncc(-c3ccc(OC(=O)CC(C)CC)cc3)cn2)cc1
InChIInChI=1S/C31H40N2O2/c1-4-6-7-8-9-10-11-12-25-13-15-27(16-14-25)31-32-22-28(23-33-31)26-17-19-29(20-18-26)35-30(34)21-24(3)5-2/h13-20,22-24H,4-12,21H2,1-3H3
InChIKeyVIFCOHPHRGYHGF-UHFFFAOYSA-N
MW472.67 g/mol
LogP8.45
Rot. Bonds14

About [4-[2-(4-nonylphenyl)pyrimidin-5-yl]phenyl] 3-methylpentanoate

[4-[2-(4-nonylphenyl)pyrimidin-5-yl]phenyl] 3-methylpentanoate (PubChem CID 19866194) has the molecular formula C31H40N2O2 and a molecular weight of 472.67 g/mol. Its IUPAC name is [4-[2-(4-nonylphenyl)pyrimidin-5-yl]phenyl] 3-methylpentanoate.

Molecular Properties

Compound Name[4-[2-(4-nonylphenyl)pyrimidin-5-yl]phenyl] 3-methylpentanoate
PubChem CID19866194
Molecular FormulaC31H40N2O2
Molecular Weight472.67 g/mol
Exact Mass472.31
IUPAC Name[4-[2-(4-nonylphenyl)pyrimidin-5-yl]phenyl] 3-methylpentanoate
SMILESCCCCCCCCCc1ccc(-c2ncc(-c3ccc(OC(=O)CC(C)CC)cc3)cn2)cc1
InChIInChI=1S/C31H40N2O2/c1-4-6-7-8-9-10-11-12-25-13-15-27(16-14-25)31-32-22-28(23-33-31)26-17-19-29(20-18-26)35-30(34)21-24(3)5-2/h13-20,22-24H,4-12,21H2,1-3H3
InChIKeyVIFCOHPHRGYHGF-UHFFFAOYSA-N
XLogP8.45
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.67
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(4-nonylphenyl)pyrimidin-5-yl]phenyl] 3-methylhexanoate
CID 19866276
[4-[2-(4-heptoxyphenyl)pyrimidin-5-yl]phenyl] 3-methylpentanoate
CID 19866201
[4-[2-(4-dodecylphenyl)pyrimidin-5-yl]phenyl] 7-methylnonanoate
CID 19866198
[4-[2-(4-butylphenyl)pyrimidin-5-yl]phenyl] 4-methylhexanoate
CID 19866302
[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenyl] 6-methylnonanoate
CID 19866265
bis[4-(5-undecylpyrimidin-2-yl)phenyl] (3R)-3-methylhexanedioate
CID 139687508
[2-[4-(4-octylphenyl)phenyl]pyrimidin-5-yl] (6R)-6-methyloctanoate
CID 18647361
[4-[5-(4-decylphenyl)pyrimidin-2-yl]phenyl] 2,6-dimethylheptanoate
CID 18945846
[4-[4-(5-heptylpyrimidin-2-yl)phenyl]phenyl] (3R)-3-(2-chlorobutoxy)butanoate
CID 70423212
1-[4-[5-(4-pentylphenyl)pyrimidin-2-yl]phenoxy]propan-2-yl 3-methylhexanoate
CID 19866173
2-(4-hexylphenyl)-5-[4-(3-methylpentoxy)phenyl]pyrimidine
CID 20805388
ethyl 2-[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenoxy]propanoate
CID 19901425

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-nonylphenyl)pyrimidin-5-yl]phenyl] 3-methylpentanoate?
The IUPAC name of [4-[2-(4-nonylphenyl)pyrimidin-5-yl]phenyl] 3-methylpentanoate (CID 19866194) is [4-[2-(4-nonylphenyl)pyrimidin-5-yl]phenyl] 3-methylpentanoate.
What is the SMILES notation for [4-[2-(4-nonylphenyl)pyrimidin-5-yl]phenyl] 3-methylpentanoate?
The canonical SMILES for [4-[2-(4-nonylphenyl)pyrimidin-5-yl]phenyl] 3-methylpentanoate is CCCCCCCCCc1ccc(-c2ncc(-c3ccc(OC(=O)CC(C)CC)cc3)cn2)cc1.
What is the InChIKey of [4-[2-(4-nonylphenyl)pyrimidin-5-yl]phenyl] 3-methylpentanoate?
The InChIKey is VIFCOHPHRGYHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O2/c1-4-6-7-8-9-10-11-12-25-13-15-27(16-14-25)31-32-22-28(23-33-31)26-17-19-29(20-18-26)35-30(34)21-24(3)5-2/h13-20,22-24H,4-12,21H2,1-3H3.
What are the key properties of [4-[2-(4-nonylphenyl)pyrimidin-5-yl]phenyl] 3-methylpentanoate?
[4-[2-(4-nonylphenyl)pyrimidin-5-yl]phenyl] 3-methylpentanoate has a molecular weight of 472.67 g/mol, XLogP of 8.45, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-nonylphenyl)pyrimidin-5-yl]phenyl] 3-methylpentanoate is sourced from PubChem (CID 19866194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).