1-[4-[2-(4-undecylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl hexanoate

C36H50N2O3 — CID 19866150

IUPAC1-[4-[2-(4-undecylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl hexanoate
SMILESCCCCCCCCCCCc1ccc(-c2ncc(-c3ccc(OCC(C)OC(=O)CCCCC)cc3)cn2)cc1
InChIInChI=1S/C36H50N2O3/c1-4-6-8-9-10-11-12-13-15-16-30-18-20-32(21-19-30)36-37-26-33(27-38-36)31-22-24-34(25-23-31)40-28-29(3)41-35(39)17-14-7-5-2/h18-27,29H,4-17,28H2,1-3H3
InChIKeyPAVOSGHJMPUDPF-UHFFFAOYSA-N
MW558.81 g/mol
LogP9.77
Rot. Bonds20

About 1-[4-[2-(4-undecylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl hexanoate

1-[4-[2-(4-undecylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl hexanoate (PubChem CID 19866150) has the molecular formula C36H50N2O3 and a molecular weight of 558.81 g/mol. Its IUPAC name is 1-[4-[2-(4-undecylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl hexanoate.

Molecular Properties

Compound Name1-[4-[2-(4-undecylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl hexanoate
PubChem CID19866150
Molecular FormulaC36H50N2O3
Molecular Weight558.81 g/mol
Exact Mass558.38
IUPAC Name1-[4-[2-(4-undecylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl hexanoate
SMILESCCCCCCCCCCCc1ccc(-c2ncc(-c3ccc(OCC(C)OC(=O)CCCCC)cc3)cn2)cc1
InChIInChI=1S/C36H50N2O3/c1-4-6-8-9-10-11-12-13-15-16-30-18-20-32(21-19-30)36-37-26-33(27-38-36)31-22-24-34(25-23-31)40-28-29(3)41-35(39)17-14-7-5-2/h18-27,29H,4-17,28H2,1-3H3
InChIKeyPAVOSGHJMPUDPF-UHFFFAOYSA-N
XLogP9.77
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.81
LogP ≤ 59.77
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

1-[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl pentanoate
CID 19866159
1-[4-[2-(4-tridecoxyphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl pentanoate
CID 19866142
1-[4-[5-(4-pentylphenyl)pyrimidin-2-yl]phenoxy]propan-2-yl 3-methylhexanoate
CID 19866173
1-[4-[2-(4-nonylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-methylbutanoate
CID 14766686
1-[4-[2-(4-hexylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-propoxypropanoate
CID 19866153
1-[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-pentoxypropanoate
CID 19866113
[4-[2-(4-dodecylphenyl)pyrimidin-5-yl]phenyl] 7-methylnonanoate
CID 19866198
[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenyl] 6-methylnonanoate
CID 19866265
1-[4-[4-(5-decylpyrimidin-2-yl)phenyl]phenoxy]propan-2-yl 3-fluoropentanoate
CID 54354358
2-(4-dodecylphenyl)-5-[4-(2-fluoropropoxy)phenyl]pyrimidine
CID 22161164
5-[4-(2-fluoropropoxy)phenyl]-2-(4-hexylphenyl)pyrimidine
CID 22161104
1-[4-(4-pentylphenyl)phenoxy]propan-2-yl 3-methylpentanoate
CID 19823075

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-undecylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl hexanoate?
The IUPAC name of 1-[4-[2-(4-undecylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl hexanoate (CID 19866150) is 1-[4-[2-(4-undecylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl hexanoate.
What is the SMILES notation for 1-[4-[2-(4-undecylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl hexanoate?
The canonical SMILES for 1-[4-[2-(4-undecylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl hexanoate is CCCCCCCCCCCc1ccc(-c2ncc(-c3ccc(OCC(C)OC(=O)CCCCC)cc3)cn2)cc1.
What is the InChIKey of 1-[4-[2-(4-undecylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl hexanoate?
The InChIKey is PAVOSGHJMPUDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50N2O3/c1-4-6-8-9-10-11-12-13-15-16-30-18-20-32(21-19-30)36-37-26-33(27-38-36)31-22-24-34(25-23-31)40-28-29(3)41-35(39)17-14-7-5-2/h18-27,29H,4-17,28H2,1-3H3.
What are the key properties of 1-[4-[2-(4-undecylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl hexanoate?
1-[4-[2-(4-undecylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl hexanoate has a molecular weight of 558.81 g/mol, XLogP of 9.77, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-undecylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl hexanoate is sourced from PubChem (CID 19866150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).