1-[4-[2-(4-nonylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-methylbutanoate

C33H44N2O3 — CID 14766686

IUPAC1-[4-[2-(4-nonylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-methylbutanoate
SMILESCCCCCCCCCc1ccc(-c2ncc(-c3ccc(OCC(C)OC(=O)C(C)CC)cc3)cn2)cc1
InChIInChI=1S/C33H44N2O3/c1-5-7-8-9-10-11-12-13-27-14-16-29(17-15-27)32-34-22-30(23-35-32)28-18-20-31(21-19-28)37-24-26(4)38-33(36)25(3)6-2/h14-23,25-26H,5-13,24H2,1-4H3
InChIKeyFJSCFUAKBBLIAF-UHFFFAOYSA-N
MW516.73 g/mol
LogP8.46
Rot. Bonds16

About 1-[4-[2-(4-nonylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-methylbutanoate

1-[4-[2-(4-nonylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-methylbutanoate (PubChem CID 14766686) has the molecular formula C33H44N2O3 and a molecular weight of 516.73 g/mol. Its IUPAC name is 1-[4-[2-(4-nonylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-methylbutanoate.

Molecular Properties

Compound Name1-[4-[2-(4-nonylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-methylbutanoate
PubChem CID14766686
Molecular FormulaC33H44N2O3
Molecular Weight516.73 g/mol
Exact Mass516.34
IUPAC Name1-[4-[2-(4-nonylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-methylbutanoate
SMILESCCCCCCCCCc1ccc(-c2ncc(-c3ccc(OCC(C)OC(=O)C(C)CC)cc3)cn2)cc1
InChIInChI=1S/C33H44N2O3/c1-5-7-8-9-10-11-12-13-27-14-16-29(17-15-27)32-34-22-30(23-35-32)28-18-20-31(21-19-28)37-24-26(4)38-33(36)25(3)6-2/h14-23,25-26H,5-13,24H2,1-4H3
InChIKeyFJSCFUAKBBLIAF-UHFFFAOYSA-N
XLogP8.46
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.73
LogP ≤ 58.46
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-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-[2-(4-heptylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl pentanoate
CID 19866159
1-[4-[2-(4-undecylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl hexanoate
CID 19866150
1-[4-[5-(4-pentylphenyl)pyrimidin-2-yl]phenoxy]propan-2-yl 3-methylhexanoate
CID 19866173
[2-(4-octylphenyl)pyrimidin-5-yl] 2-methylbutanoate
CID 19843787
1-[4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-pentoxypropanoate
CID 19866108
5-[4-(2-fluoropropoxy)phenyl]-2-(4-hexylphenyl)pyrimidine
CID 22161104
2-(4-dodecylphenyl)-5-[4-(2-fluoropropoxy)phenyl]pyrimidine
CID 22161164
5-[4-(2-fluoro-3-methylpentoxy)phenyl]-2-(4-nonylphenyl)pyrimidine
CID 22161083
2-[4-(2-fluoro-3-methylpentoxy)phenyl]-5-(4-heptylphenyl)pyrimidine
CID 54492448
2-(4-dodecylphenyl)-5-[4-(2-fluoro-3-methylpentoxy)phenyl]pyrimidine
CID 22161132

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-nonylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-methylbutanoate?
The IUPAC name of 1-[4-[2-(4-nonylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-methylbutanoate (CID 14766686) is 1-[4-[2-(4-nonylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-methylbutanoate.
What is the SMILES notation for 1-[4-[2-(4-nonylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-methylbutanoate?
The canonical SMILES for 1-[4-[2-(4-nonylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-methylbutanoate is CCCCCCCCCc1ccc(-c2ncc(-c3ccc(OCC(C)OC(=O)C(C)CC)cc3)cn2)cc1.
What is the InChIKey of 1-[4-[2-(4-nonylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-methylbutanoate?
The InChIKey is FJSCFUAKBBLIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N2O3/c1-5-7-8-9-10-11-12-13-27-14-16-29(17-15-27)32-34-22-30(23-35-32)28-18-20-31(21-19-28)37-24-26(4)38-33(36)25(3)6-2/h14-23,25-26H,5-13,24H2,1-4H3.
What are the key properties of 1-[4-[2-(4-nonylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-methylbutanoate?
1-[4-[2-(4-nonylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-methylbutanoate has a molecular weight of 516.73 g/mol, XLogP of 8.46, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-nonylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-methylbutanoate is sourced from PubChem (CID 14766686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).