[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenyl] 6-methylnonanoate

C33H44N2O2 — CID 19866265

IUPAC[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenyl] 6-methylnonanoate
SMILESCCCCCCCc1ccc(-c2ncc(-c3ccc(OC(=O)CCCCC(C)CCC)cc3)cn2)cc1
InChIInChI=1S/C33H44N2O2/c1-4-6-7-8-9-14-27-16-18-29(19-17-27)33-34-24-30(25-35-33)28-20-22-31(23-21-28)37-32(36)15-11-10-13-26(3)12-5-2/h16-26H,4-15H2,1-3H3
InChIKeyFLLRGGDXADXGHL-UHFFFAOYSA-N
MW500.73 g/mol
LogP9.23
Rot. Bonds16

About [4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenyl] 6-methylnonanoate

[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenyl] 6-methylnonanoate (PubChem CID 19866265) has the molecular formula C33H44N2O2 and a molecular weight of 500.73 g/mol. Its IUPAC name is [4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenyl] 6-methylnonanoate.

Molecular Properties

Compound Name[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenyl] 6-methylnonanoate
PubChem CID19866265
Molecular FormulaC33H44N2O2
Molecular Weight500.73 g/mol
Exact Mass500.34
IUPAC Name[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenyl] 6-methylnonanoate
SMILESCCCCCCCc1ccc(-c2ncc(-c3ccc(OC(=O)CCCCC(C)CCC)cc3)cn2)cc1
InChIInChI=1S/C33H44N2O2/c1-4-6-7-8-9-14-27-16-18-29(19-17-27)33-34-24-30(25-35-33)28-20-22-31(23-21-28)37-32(36)15-11-10-13-26(3)12-5-2/h16-26H,4-15H2,1-3H3
InChIKeyFLLRGGDXADXGHL-UHFFFAOYSA-N
XLogP9.23
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.73
LogP ≤ 59.23
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-dodecylphenyl)pyrimidin-5-yl]phenyl] 7-methylnonanoate
CID 19866198
[4-[2-(4-nonylphenyl)pyrimidin-5-yl]phenyl] 3-methylhexanoate
CID 19866276
[2-[4-(4-octylphenyl)phenyl]pyrimidin-5-yl] (6R)-6-methyloctanoate
CID 18647361
[4-[2-(4-nonoxyphenyl)pyrimidin-5-yl]phenyl] 6-methyldecanoate
CID 70363824
[4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 6-methyloctanoate
CID 19866309
[4-[2-(4-octoxyphenyl)pyrimidin-5-yl]phenyl] 7-methylnonanoate
CID 19866324
[4-[2-(4-nonylphenyl)pyrimidin-5-yl]phenyl] 3-methylpentanoate
CID 19866194
[4-[2-(4-butylphenyl)pyrimidin-5-yl]phenyl] 4-methylhexanoate
CID 19866302
[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-[2-(4-heptoxyphenyl)pyrimidin-5-yl]phenyl] 5-methylheptanoate
CID 19866253

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenyl] 6-methylnonanoate?
The IUPAC name of [4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenyl] 6-methylnonanoate (CID 19866265) is [4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenyl] 6-methylnonanoate.
What is the SMILES notation for [4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenyl] 6-methylnonanoate?
The canonical SMILES for [4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenyl] 6-methylnonanoate is CCCCCCCc1ccc(-c2ncc(-c3ccc(OC(=O)CCCCC(C)CCC)cc3)cn2)cc1.
What is the InChIKey of [4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenyl] 6-methylnonanoate?
The InChIKey is FLLRGGDXADXGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N2O2/c1-4-6-7-8-9-14-27-16-18-29(19-17-27)33-34-24-30(25-35-33)28-20-22-31(23-21-28)37-32(36)15-11-10-13-26(3)12-5-2/h16-26H,4-15H2,1-3H3.
What are the key properties of [4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenyl] 6-methylnonanoate?
[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenyl] 6-methylnonanoate has a molecular weight of 500.73 g/mol, XLogP of 9.23, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenyl] 6-methylnonanoate is sourced from PubChem (CID 19866265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).