1-[4-[4-(5-decylpyrimidin-2-yl)phenyl]phenoxy]propan-2-yl 3-fluoropentanoate

C34H45FN2O3 — CID 54354358

IUPAC1-[4-[4-(5-decylpyrimidin-2-yl)phenyl]phenoxy]propan-2-yl 3-fluoropentanoate
SMILESCCCCCCCCCCc1cnc(-c2ccc(-c3ccc(OCC(C)OC(=O)CC(F)CC)cc3)cc2)nc1
InChIInChI=1S/C34H45FN2O3/c1-4-6-7-8-9-10-11-12-13-27-23-36-34(37-24-27)30-16-14-28(15-17-30)29-18-20-32(21-19-29)39-25-26(3)40-33(38)22-31(35)5-2/h14-21,23-24,26,31H,4-13,22,25H2,1-3H3
InChIKeyUIBFRXAXEGUFSH-UHFFFAOYSA-N
MW548.74 g/mol
LogP8.94
Rot. Bonds18

About 1-[4-[4-(5-decylpyrimidin-2-yl)phenyl]phenoxy]propan-2-yl 3-fluoropentanoate

1-[4-[4-(5-decylpyrimidin-2-yl)phenyl]phenoxy]propan-2-yl 3-fluoropentanoate (PubChem CID 54354358) has the molecular formula C34H45FN2O3 and a molecular weight of 548.74 g/mol. Its IUPAC name is 1-[4-[4-(5-decylpyrimidin-2-yl)phenyl]phenoxy]propan-2-yl 3-fluoropentanoate.

Molecular Properties

Compound Name1-[4-[4-(5-decylpyrimidin-2-yl)phenyl]phenoxy]propan-2-yl 3-fluoropentanoate
PubChem CID54354358
Molecular FormulaC34H45FN2O3
Molecular Weight548.74 g/mol
Exact Mass548.34
IUPAC Name1-[4-[4-(5-decylpyrimidin-2-yl)phenyl]phenoxy]propan-2-yl 3-fluoropentanoate
SMILESCCCCCCCCCCc1cnc(-c2ccc(-c3ccc(OCC(C)OC(=O)CC(F)CC)cc3)cc2)nc1
InChIInChI=1S/C34H45FN2O3/c1-4-6-7-8-9-10-11-12-13-27-23-36-34(37-24-27)30-16-14-28(15-17-30)29-18-20-32(21-19-29)39-25-26(3)40-33(38)22-31(35)5-2/h14-21,23-24,26,31H,4-13,22,25H2,1-3H3
InChIKeyUIBFRXAXEGUFSH-UHFFFAOYSA-N
XLogP8.94
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.74
LogP ≤ 58.94
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-heptylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl pentanoate
CID 19866159
1-[4-[5-(4-pentylphenyl)pyrimidin-2-yl]phenoxy]propan-2-yl 3-methylhexanoate
CID 19866173
5-decyl-2-[4-(2,5-difluoroheptoxy)phenyl]pyrimidine
CID 18697305
2-[4-(2,5-difluoroheptoxy)phenyl]-5-octylpyrimidine
CID 18697036
1-[4-(4-pentylphenyl)phenoxy]propan-2-yl 3-methylpentanoate
CID 19823075
1-[4-[2-(4-nonylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-methylbutanoate
CID 14766686
2-[4-[4-(2-fluorooctoxy)phenyl]phenyl]-5-heptylpyrimidine
CID 19991216
5-decyl-2-[4-[(2S,6S)-2-fluoro-6-methyloctoxy]phenyl]pyrimidine
CID 15476090
5-[4-(2-fluorobutoxy)phenyl]-2-(4-nonylphenyl)pyrimidine
CID 22161258
5-[4-(2-fluorobutoxy)phenyl]-2-(4-hexylphenyl)pyrimidine
CID 22161087
2-[4-[(2S)-2-fluorooctoxy]phenyl]-5-octylpyrimidine
CID 22844431

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(5-decylpyrimidin-2-yl)phenyl]phenoxy]propan-2-yl 3-fluoropentanoate?
The IUPAC name of 1-[4-[4-(5-decylpyrimidin-2-yl)phenyl]phenoxy]propan-2-yl 3-fluoropentanoate (CID 54354358) is 1-[4-[4-(5-decylpyrimidin-2-yl)phenyl]phenoxy]propan-2-yl 3-fluoropentanoate.
What is the SMILES notation for 1-[4-[4-(5-decylpyrimidin-2-yl)phenyl]phenoxy]propan-2-yl 3-fluoropentanoate?
The canonical SMILES for 1-[4-[4-(5-decylpyrimidin-2-yl)phenyl]phenoxy]propan-2-yl 3-fluoropentanoate is CCCCCCCCCCc1cnc(-c2ccc(-c3ccc(OCC(C)OC(=O)CC(F)CC)cc3)cc2)nc1.
What is the InChIKey of 1-[4-[4-(5-decylpyrimidin-2-yl)phenyl]phenoxy]propan-2-yl 3-fluoropentanoate?
The InChIKey is UIBFRXAXEGUFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45FN2O3/c1-4-6-7-8-9-10-11-12-13-27-23-36-34(37-24-27)30-16-14-28(15-17-30)29-18-20-32(21-19-29)39-25-26(3)40-33(38)22-31(35)5-2/h14-21,23-24,26,31H,4-13,22,25H2,1-3H3.
What are the key properties of 1-[4-[4-(5-decylpyrimidin-2-yl)phenyl]phenoxy]propan-2-yl 3-fluoropentanoate?
1-[4-[4-(5-decylpyrimidin-2-yl)phenyl]phenoxy]propan-2-yl 3-fluoropentanoate has a molecular weight of 548.74 g/mol, XLogP of 8.94, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(5-decylpyrimidin-2-yl)phenyl]phenoxy]propan-2-yl 3-fluoropentanoate is sourced from PubChem (CID 54354358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).