1-[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl pentanoate

C31H40N2O3 — CID 19866159

IUPAC1-[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl pentanoate
SMILESCCCCCCCc1ccc(-c2ncc(-c3ccc(OCC(C)OC(=O)CCCC)cc3)cn2)cc1
InChIInChI=1S/C31H40N2O3/c1-4-6-8-9-10-11-25-13-15-27(16-14-25)31-32-21-28(22-33-31)26-17-19-29(20-18-26)35-23-24(3)36-30(34)12-7-5-2/h13-22,24H,4-12,23H2,1-3H3
InChIKeyZFBVBISKFKBALR-UHFFFAOYSA-N
MW488.67 g/mol
LogP7.82
Rot. Bonds15

About 1-[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl pentanoate

1-[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl pentanoate (PubChem CID 19866159) has the molecular formula C31H40N2O3 and a molecular weight of 488.67 g/mol. Its IUPAC name is 1-[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl pentanoate.

Molecular Properties

Compound Name1-[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl pentanoate
PubChem CID19866159
Molecular FormulaC31H40N2O3
Molecular Weight488.67 g/mol
Exact Mass488.30
IUPAC Name1-[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl pentanoate
SMILESCCCCCCCc1ccc(-c2ncc(-c3ccc(OCC(C)OC(=O)CCCC)cc3)cn2)cc1
InChIInChI=1S/C31H40N2O3/c1-4-6-8-9-10-11-25-13-15-27(16-14-25)31-32-21-28(22-33-31)26-17-19-29(20-18-26)35-23-24(3)36-30(34)12-7-5-2/h13-22,24H,4-12,23H2,1-3H3
InChIKeyZFBVBISKFKBALR-UHFFFAOYSA-N
XLogP7.82
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.67
LogP ≤ 57.82
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-undecylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl hexanoate
CID 19866150
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
1-[4-[4-(5-decylpyrimidin-2-yl)phenyl]phenoxy]propan-2-yl 3-fluoropentanoate
CID 54354358
1-[4-(4-undecoxyphenyl)phenoxy]propan-2-yl pentanoate
CID 19823077
[4-[2-(4-dodecylphenyl)pyrimidin-5-yl]phenyl] 7-methylnonanoate
CID 19866198
5-[4-(2-fluoropropoxy)phenyl]-2-(4-hexylphenyl)pyrimidine
CID 22161104
2-(4-dodecylphenyl)-5-[4-(2-fluoropropoxy)phenyl]pyrimidine
CID 22161164
[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenyl] 6-methylnonanoate
CID 19866265

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl pentanoate?
The IUPAC name of 1-[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl pentanoate (CID 19866159) is 1-[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl pentanoate.
What is the SMILES notation for 1-[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl pentanoate?
The canonical SMILES for 1-[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl pentanoate is CCCCCCCc1ccc(-c2ncc(-c3ccc(OCC(C)OC(=O)CCCC)cc3)cn2)cc1.
What is the InChIKey of 1-[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl pentanoate?
The InChIKey is ZFBVBISKFKBALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O3/c1-4-6-8-9-10-11-25-13-15-27(16-14-25)31-32-21-28(22-33-31)26-17-19-29(20-18-26)35-23-24(3)36-30(34)12-7-5-2/h13-22,24H,4-12,23H2,1-3H3.
What are the key properties of 1-[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl pentanoate?
1-[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl pentanoate has a molecular weight of 488.67 g/mol, XLogP of 7.82, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl pentanoate is sourced from PubChem (CID 19866159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).