[4-[2-(4-dodecylphenyl)pyrimidin-5-yl]phenyl] 7-methylnonanoate

C38H54N2O2 — CID 19866198

IUPAC[4-[2-(4-dodecylphenyl)pyrimidin-5-yl]phenyl] 7-methylnonanoate
SMILESCCCCCCCCCCCCc1ccc(-c2ncc(-c3ccc(OC(=O)CCCCCC(C)CC)cc3)cn2)cc1
InChIInChI=1S/C38H54N2O2/c1-4-6-7-8-9-10-11-12-13-16-19-32-21-23-34(24-22-32)38-39-29-35(30-40-38)33-25-27-36(28-26-33)42-37(41)20-17-14-15-18-31(3)5-2/h21-31H,4-20H2,1-3H3
InChIKeyCSEUNXHTBMCAAC-UHFFFAOYSA-N
MW570.86 g/mol
LogP11.18
Rot. Bonds21

About [4-[2-(4-dodecylphenyl)pyrimidin-5-yl]phenyl] 7-methylnonanoate

[4-[2-(4-dodecylphenyl)pyrimidin-5-yl]phenyl] 7-methylnonanoate (PubChem CID 19866198) has the molecular formula C38H54N2O2 and a molecular weight of 570.86 g/mol. Its IUPAC name is [4-[2-(4-dodecylphenyl)pyrimidin-5-yl]phenyl] 7-methylnonanoate.

Molecular Properties

Compound Name[4-[2-(4-dodecylphenyl)pyrimidin-5-yl]phenyl] 7-methylnonanoate
PubChem CID19866198
Molecular FormulaC38H54N2O2
Molecular Weight570.86 g/mol
Exact Mass570.42
IUPAC Name[4-[2-(4-dodecylphenyl)pyrimidin-5-yl]phenyl] 7-methylnonanoate
SMILESCCCCCCCCCCCCc1ccc(-c2ncc(-c3ccc(OC(=O)CCCCCC(C)CC)cc3)cn2)cc1
InChIInChI=1S/C38H54N2O2/c1-4-6-7-8-9-10-11-12-13-16-19-32-21-23-34(24-22-32)38-39-29-35(30-40-38)33-25-27-36(28-26-33)42-37(41)20-17-14-15-18-31(3)5-2/h21-31H,4-20H2,1-3H3
InChIKeyCSEUNXHTBMCAAC-UHFFFAOYSA-N
XLogP11.18
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.86
LogP ≤ 511.18
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-heptylphenyl)pyrimidin-5-yl]phenyl] 6-methylnonanoate
CID 19866265
[2-[4-(4-octylphenyl)phenyl]pyrimidin-5-yl] (6R)-6-methyloctanoate
CID 18647361
[4-[2-(4-octoxyphenyl)pyrimidin-5-yl]phenyl] 7-methylnonanoate
CID 19866324
[4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 6-methyloctanoate
CID 19866309
[4-[2-(4-butylphenyl)pyrimidin-5-yl]phenyl] 4-methylhexanoate
CID 19866302
[4-[2-(4-heptoxyphenyl)pyrimidin-5-yl]phenyl] 5-methylheptanoate
CID 19866253
[4-[2-(4-nonylphenyl)pyrimidin-5-yl]phenyl] 3-methylpentanoate
CID 19866194
[4-[2-(4-nonoxyphenyl)pyrimidin-5-yl]phenyl] 6-methyldecanoate
CID 70363824
[4-[2-(4-nonylphenyl)pyrimidin-5-yl]phenyl] 3-methylhexanoate
CID 19866276
[4-(5-butoxypyrimidin-2-yl)phenyl] 6-methyloctanoate
CID 23180545
[4-[5-[(2S)-2-methylbutoxy]pyrimidin-2-yl]phenyl] undecanoate
CID 18611624
[2-(4-dodecylphenyl)pyrimidin-5-yl] decanoate
CID 23055873

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-dodecylphenyl)pyrimidin-5-yl]phenyl] 7-methylnonanoate?
The IUPAC name of [4-[2-(4-dodecylphenyl)pyrimidin-5-yl]phenyl] 7-methylnonanoate (CID 19866198) is [4-[2-(4-dodecylphenyl)pyrimidin-5-yl]phenyl] 7-methylnonanoate.
What is the SMILES notation for [4-[2-(4-dodecylphenyl)pyrimidin-5-yl]phenyl] 7-methylnonanoate?
The canonical SMILES for [4-[2-(4-dodecylphenyl)pyrimidin-5-yl]phenyl] 7-methylnonanoate is CCCCCCCCCCCCc1ccc(-c2ncc(-c3ccc(OC(=O)CCCCCC(C)CC)cc3)cn2)cc1.
What is the InChIKey of [4-[2-(4-dodecylphenyl)pyrimidin-5-yl]phenyl] 7-methylnonanoate?
The InChIKey is CSEUNXHTBMCAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H54N2O2/c1-4-6-7-8-9-10-11-12-13-16-19-32-21-23-34(24-22-32)38-39-29-35(30-40-38)33-25-27-36(28-26-33)42-37(41)20-17-14-15-18-31(3)5-2/h21-31H,4-20H2,1-3H3.
What are the key properties of [4-[2-(4-dodecylphenyl)pyrimidin-5-yl]phenyl] 7-methylnonanoate?
[4-[2-(4-dodecylphenyl)pyrimidin-5-yl]phenyl] 7-methylnonanoate has a molecular weight of 570.86 g/mol, XLogP of 11.18, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-dodecylphenyl)pyrimidin-5-yl]phenyl] 7-methylnonanoate is sourced from PubChem (CID 19866198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).