[2-(4-decylphenyl)pyrimidin-5-yl] 2-fluoro-4-octoxybenzoate

C35H47FN2O3 — CID 21246945

IUPAC[2-(4-decylphenyl)pyrimidin-5-yl] 2-fluoro-4-octoxybenzoate
SMILESCCCCCCCCCCc1ccc(-c2ncc(OC(=O)c3ccc(OCCCCCCCC)cc3F)cn2)cc1
InChIInChI=1S/C35H47FN2O3/c1-3-5-7-9-11-12-13-15-17-28-18-20-29(21-19-28)34-37-26-31(27-38-34)41-35(39)32-23-22-30(25-33(32)36)40-24-16-14-10-8-6-4-2/h18-23,25-27H,3-17,24H2,1-2H3
InChIKeyUSBQWVVZKBICRK-UHFFFAOYSA-N
MW562.77 g/mol
LogP9.92
Rot. Bonds20

About [2-(4-decylphenyl)pyrimidin-5-yl] 2-fluoro-4-octoxybenzoate

[2-(4-decylphenyl)pyrimidin-5-yl] 2-fluoro-4-octoxybenzoate (PubChem CID 21246945) has the molecular formula C35H47FN2O3 and a molecular weight of 562.77 g/mol. Its IUPAC name is [2-(4-decylphenyl)pyrimidin-5-yl] 2-fluoro-4-octoxybenzoate.

Molecular Properties

Compound Name[2-(4-decylphenyl)pyrimidin-5-yl] 2-fluoro-4-octoxybenzoate
PubChem CID21246945
Molecular FormulaC35H47FN2O3
Molecular Weight562.77 g/mol
Exact Mass562.36
IUPAC Name[2-(4-decylphenyl)pyrimidin-5-yl] 2-fluoro-4-octoxybenzoate
SMILESCCCCCCCCCCc1ccc(-c2ncc(OC(=O)c3ccc(OCCCCCCCC)cc3F)cn2)cc1
InChIInChI=1S/C35H47FN2O3/c1-3-5-7-9-11-12-13-15-17-28-18-20-29(21-19-28)34-37-26-31(27-38-34)41-35(39)32-23-22-30(25-33(32)36)40-24-16-14-10-8-6-4-2/h18-23,25-27H,3-17,24H2,1-2H3
InChIKeyUSBQWVVZKBICRK-UHFFFAOYSA-N
XLogP9.92
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.77
LogP ≤ 59.92
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

[2-(4-heptylphenyl)pyrimidin-5-yl] 2-fluoro-4-nonoxybenzoate
CID 21247081
[2-(4-octylphenyl)pyrimidin-5-yl] 2-fluoro-4-hexoxybenzoate
CID 21246888
[4-(5-decylpyrimidin-2-yl)phenyl] 2-fluoro-4-hexoxybenzoate
CID 19992774
[4-[3-[4-(4-dodecylbenzoyl)oxybenzoyl]oxyphenoxy]carbonyl-3-fluorophenyl] 4-dodecoxy-2-fluorobenzoate
CID 101353951
[2-(4-nonylphenyl)pyrimidin-5-yl] 4-nonylbenzoate
CID 54124153
[3-[4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoyl]oxyphenyl] 4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoate
CID 101068235
2-(4-hexylphenyl)-5-undecoxypyrimidine
CID 14533374
5-dodecoxy-2-(4-dodecylphenyl)pyrimidine
CID 19863139
5-heptoxy-2-(4-pentylphenyl)pyrimidine
CID 19840016
2-(4-octylphenyl)-5-[8-[2-(4-octylphenyl)pyrimidin-5-yl]oxyoctoxy]pyrimidine
CID 86002094
2-(4-decylphenyl)-5-dodecoxypyrimidine
CID 14533413
5-tridecoxy-2-(4-tridecylphenyl)pyrimidine
CID 19863107

Frequently Asked Questions

What is the IUPAC name of [2-(4-decylphenyl)pyrimidin-5-yl] 2-fluoro-4-octoxybenzoate?
The IUPAC name of [2-(4-decylphenyl)pyrimidin-5-yl] 2-fluoro-4-octoxybenzoate (CID 21246945) is [2-(4-decylphenyl)pyrimidin-5-yl] 2-fluoro-4-octoxybenzoate.
What is the SMILES notation for [2-(4-decylphenyl)pyrimidin-5-yl] 2-fluoro-4-octoxybenzoate?
The canonical SMILES for [2-(4-decylphenyl)pyrimidin-5-yl] 2-fluoro-4-octoxybenzoate is CCCCCCCCCCc1ccc(-c2ncc(OC(=O)c3ccc(OCCCCCCCC)cc3F)cn2)cc1.
What is the InChIKey of [2-(4-decylphenyl)pyrimidin-5-yl] 2-fluoro-4-octoxybenzoate?
The InChIKey is USBQWVVZKBICRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47FN2O3/c1-3-5-7-9-11-12-13-15-17-28-18-20-29(21-19-28)34-37-26-31(27-38-34)41-35(39)32-23-22-30(25-33(32)36)40-24-16-14-10-8-6-4-2/h18-23,25-27H,3-17,24H2,1-2H3.
What are the key properties of [2-(4-decylphenyl)pyrimidin-5-yl] 2-fluoro-4-octoxybenzoate?
[2-(4-decylphenyl)pyrimidin-5-yl] 2-fluoro-4-octoxybenzoate has a molecular weight of 562.77 g/mol, XLogP of 9.92, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-decylphenyl)pyrimidin-5-yl] 2-fluoro-4-octoxybenzoate is sourced from PubChem (CID 21246945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).