1-[4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-pentoxypropanoate

C33H44N2O5 — CID 19866108

IUPAC1-[4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-pentoxypropanoate
SMILESCCCCCCOc1ccc(-c2ncc(-c3ccc(OCC(C)OC(=O)C(C)OCCCCC)cc3)cn2)cc1
InChIInChI=1S/C33H44N2O5/c1-5-7-9-11-21-38-30-18-14-28(15-19-30)32-34-22-29(23-35-32)27-12-16-31(17-13-27)39-24-25(3)40-33(36)26(4)37-20-10-8-6-2/h12-19,22-23,25-26H,5-11,20-21,24H2,1-4H3
InChIKeyCGBWHMYQOFGRKS-UHFFFAOYSA-N
MW548.72 g/mol
LogP7.68
Rot. Bonds18

About 1-[4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-pentoxypropanoate

1-[4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-pentoxypropanoate (PubChem CID 19866108) has the molecular formula C33H44N2O5 and a molecular weight of 548.72 g/mol. Its IUPAC name is 1-[4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-pentoxypropanoate.

Molecular Properties

Compound Name1-[4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-pentoxypropanoate
PubChem CID19866108
Molecular FormulaC33H44N2O5
Molecular Weight548.72 g/mol
Exact Mass548.33
IUPAC Name1-[4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-pentoxypropanoate
SMILESCCCCCCOc1ccc(-c2ncc(-c3ccc(OCC(C)OC(=O)C(C)OCCCCC)cc3)cn2)cc1
InChIInChI=1S/C33H44N2O5/c1-5-7-9-11-21-38-30-18-14-28(15-19-30)32-34-22-29(23-35-32)27-12-16-31(17-13-27)39-24-25(3)40-33(36)26(4)37-20-10-8-6-2/h12-19,22-23,25-26H,5-11,20-21,24H2,1-4H3
InChIKeyCGBWHMYQOFGRKS-UHFFFAOYSA-N
XLogP7.68
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.72
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-[2-(4-propoxyphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-butoxypropanoate
CID 19866106
1-[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-pentoxypropanoate
CID 19866113
1-[4-[2-(4-hexylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-propoxypropanoate
CID 19866153
1-[4-[2-(4-tridecoxyphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl pentanoate
CID 19866142
[1,1,1-trifluoro-3-[2-(4-octoxyphenyl)pyrimidin-5-yl]oxypropan-2-yl] 2-butoxypropanoate
CID 22913386
2-(4-hexoxyphenyl)-5-[4-(2-propoxypropoxy)phenyl]pyrimidine
CID 19866116
1-[4-[2-(4-nonylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-methylbutanoate
CID 14766686
2,5-bis(4-hexoxyphenyl)pyrimidine
CID 23167568
2-[4-[4-[(2R)-2-ethoxypropoxy]phenyl]phenyl]-5-hexoxypyrimidine
CID 18647381
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
[4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 2-methylhexanoate
CID 15745208

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-pentoxypropanoate?
The IUPAC name of 1-[4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-pentoxypropanoate (CID 19866108) is 1-[4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-pentoxypropanoate.
What is the SMILES notation for 1-[4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-pentoxypropanoate?
The canonical SMILES for 1-[4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-pentoxypropanoate is CCCCCCOc1ccc(-c2ncc(-c3ccc(OCC(C)OC(=O)C(C)OCCCCC)cc3)cn2)cc1.
What is the InChIKey of 1-[4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-pentoxypropanoate?
The InChIKey is CGBWHMYQOFGRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N2O5/c1-5-7-9-11-21-38-30-18-14-28(15-19-30)32-34-22-29(23-35-32)27-12-16-31(17-13-27)39-24-25(3)40-33(36)26(4)37-20-10-8-6-2/h12-19,22-23,25-26H,5-11,20-21,24H2,1-4H3.
What are the key properties of 1-[4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-pentoxypropanoate?
1-[4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-pentoxypropanoate has a molecular weight of 548.72 g/mol, XLogP of 7.68, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-pentoxypropanoate is sourced from PubChem (CID 19866108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).