[3-fluoro-4-(5-nonylpyrimidin-2-yl)phenyl] 4-decylbenzoate;[3-fluoro-4-(5-octylpyrimidin-2-yl)phenyl] 4-decylbenzoate

C71H96F2N4O4 — CID 158660178

IUPAC[3-fluoro-4-(5-nonylpyrimidin-2-yl)phenyl] 4-decylbenzoate;[3-fluoro-4-(5-octylpyrimidin-2-yl)phenyl] 4-decylbenzoate
SMILESCCCCCCCCCCc1ccc(C(=O)Oc2ccc(-c3ncc(CCCCCCCC)cn3)c(F)c2)cc1.CCCCCCCCCCc1ccc(C(=O)Oc2ccc(-c3ncc(CCCCCCCCC)cn3)c(F)c2)cc1
InChIInChI=1S/C36H49FN2O2.C35H47FN2O2/c1-3-5-7-9-11-13-14-16-18-29-20-22-31(23-21-29)36(40)41-32-24-25-33(34(37)26-32)35-38-27-30(28-39-35)19-17-15-12-10-8-6-4-2;1-3-5-7-9-11-12-14-15-17-28-19-21-30(22-20-28)35(39)40-31-23-24-32(33(36)25-31)34-37-26-29(27-38-34)18-16-13-10-8-6-4-2/h20-28H,3-19H2,1-2H3;19-27H,3-18H2,1-2H3
InChIKeyICQQSYGOSQCQHU-UHFFFAOYSA-N
MW1107.57 g/mol
LogP20.57
Rot. Bonds39

About [3-fluoro-4-(5-nonylpyrimidin-2-yl)phenyl] 4-decylbenzoate;[3-fluoro-4-(5-octylpyrimidin-2-yl)phenyl] 4-decylbenzoate

[3-fluoro-4-(5-nonylpyrimidin-2-yl)phenyl] 4-decylbenzoate;[3-fluoro-4-(5-octylpyrimidin-2-yl)phenyl] 4-decylbenzoate (PubChem CID 158660178) has the molecular formula C71H96F2N4O4 and a molecular weight of 1107.57 g/mol. Its IUPAC name is [3-fluoro-4-(5-nonylpyrimidin-2-yl)phenyl] 4-decylbenzoate;[3-fluoro-4-(5-octylpyrimidin-2-yl)phenyl] 4-decylbenzoate.

Molecular Properties

Compound Name[3-fluoro-4-(5-nonylpyrimidin-2-yl)phenyl] 4-decylbenzoate;[3-fluoro-4-(5-octylpyrimidin-2-yl)phenyl] 4-decylbenzoate
PubChem CID158660178
Molecular FormulaC71H96F2N4O4
Molecular Weight1107.57 g/mol
Exact Mass1106.74
IUPAC Name[3-fluoro-4-(5-nonylpyrimidin-2-yl)phenyl] 4-decylbenzoate;[3-fluoro-4-(5-octylpyrimidin-2-yl)phenyl] 4-decylbenzoate
SMILESCCCCCCCCCCc1ccc(C(=O)Oc2ccc(-c3ncc(CCCCCCCC)cn3)c(F)c2)cc1.CCCCCCCCCCc1ccc(C(=O)Oc2ccc(-c3ncc(CCCCCCCCC)cn3)c(F)c2)cc1
InChIInChI=1S/C36H49FN2O2.C35H47FN2O2/c1-3-5-7-9-11-13-14-16-18-29-20-22-31(23-21-29)36(40)41-32-24-25-33(34(37)26-32)35-38-27-30(28-39-35)19-17-15-12-10-8-6-4-2;1-3-5-7-9-11-12-14-15-17-28-19-21-30(22-20-28)35(39)40-31-23-24-32(33(36)25-31)34-37-26-29(27-38-34)18-16-13-10-8-6-4-2/h20-28H,3-19H2,1-2H3;19-27H,3-18H2,1-2H3
InChIKeyICQQSYGOSQCQHU-UHFFFAOYSA-N
XLogP20.57
TPSA104.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds39
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001107.57
LogP ≤ 520.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [3-fluoro-4-(5-nonylpyrimidin-2-yl)phenyl] 4-decylbenzoate;[3-fluoro-4-(5-octylpyrimidin-2-yl)phenyl] 4-decylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-fluoro-4-(5-hexylpyrimidin-2-yl)phenyl] 4-decylbenzoate
CID 21246992
[3-fluoro-4-(5-heptylpyrimidin-2-yl)phenyl] 4-octylbenzoate
CID 21246980
(3-fluoro-4-propylphenyl) 4-(5-pentylpyrimidin-2-yl)benzoate
CID 54136465
[4-(4-hexylphenyl)phenyl] 3-fluoro-4-(4-pentylphenyl)benzoate
CID 19847071
[4-(5-decylpyrimidin-2-yl)phenyl] 4-(5-propylpyrimidin-2-yl)benzoate
CID 19992729
[4-(5-propylpyrimidin-2-yl)phenyl] 4-(5-hexylpyrimidin-2-yl)benzoate
CID 19992748
(4-decyl-2-fluorophenyl) 4-(5-pentylpyrimidin-2-yl)benzoate
CID 54177207
(2-fluoro-4-nonylphenyl) 4-(5-nonylpyrimidin-2-yl)benzoate
CID 54128487
[2-(4-nonylphenyl)pyrimidin-5-yl] 4-nonylbenzoate
CID 54124153
(4-decyl-2-fluorophenyl) 4-(5-butylpyrimidin-2-yl)benzoate
CID 54063656
[4-(4-fluorobenzoyl)oxyphenyl] 4-pentylbenzoate
CID 71322059
[3-[4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoyl]oxyphenyl] 4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoate
CID 101068235

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-(5-nonylpyrimidin-2-yl)phenyl] 4-decylbenzoate;[3-fluoro-4-(5-octylpyrimidin-2-yl)phenyl] 4-decylbenzoate?
The IUPAC name of [3-fluoro-4-(5-nonylpyrimidin-2-yl)phenyl] 4-decylbenzoate;[3-fluoro-4-(5-octylpyrimidin-2-yl)phenyl] 4-decylbenzoate (CID 158660178) is [3-fluoro-4-(5-nonylpyrimidin-2-yl)phenyl] 4-decylbenzoate;[3-fluoro-4-(5-octylpyrimidin-2-yl)phenyl] 4-decylbenzoate.
What is the SMILES notation for [3-fluoro-4-(5-nonylpyrimidin-2-yl)phenyl] 4-decylbenzoate;[3-fluoro-4-(5-octylpyrimidin-2-yl)phenyl] 4-decylbenzoate?
The canonical SMILES for [3-fluoro-4-(5-nonylpyrimidin-2-yl)phenyl] 4-decylbenzoate;[3-fluoro-4-(5-octylpyrimidin-2-yl)phenyl] 4-decylbenzoate is CCCCCCCCCCc1ccc(C(=O)Oc2ccc(-c3ncc(CCCCCCCC)cn3)c(F)c2)cc1.CCCCCCCCCCc1ccc(C(=O)Oc2ccc(-c3ncc(CCCCCCCCC)cn3)c(F)c2)cc1.
What is the InChIKey of [3-fluoro-4-(5-nonylpyrimidin-2-yl)phenyl] 4-decylbenzoate;[3-fluoro-4-(5-octylpyrimidin-2-yl)phenyl] 4-decylbenzoate?
The InChIKey is ICQQSYGOSQCQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49FN2O2.C35H47FN2O2/c1-3-5-7-9-11-13-14-16-18-29-20-22-31(23-21-29)36(40)41-32-24-25-33(34(37)26-32)35-38-27-30(28-39-35)19-17-15-12-10-8-6-4-2;1-3-5-7-9-11-12-14-15-17-28-19-21-30(22-20-28)35(39)40-31-23-24-32(33(36)25-31)34-37-26-29(27-38-34)18-16-13-10-8-6-4-2/h20-28H,3-19H2,1-2H3;19-27H,3-18H2,1-2H3.
What are the key properties of [3-fluoro-4-(5-nonylpyrimidin-2-yl)phenyl] 4-decylbenzoate;[3-fluoro-4-(5-octylpyrimidin-2-yl)phenyl] 4-decylbenzoate?
[3-fluoro-4-(5-nonylpyrimidin-2-yl)phenyl] 4-decylbenzoate;[3-fluoro-4-(5-octylpyrimidin-2-yl)phenyl] 4-decylbenzoate has a molecular weight of 1107.57 g/mol, XLogP of 20.57, 39 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-(5-nonylpyrimidin-2-yl)phenyl] 4-decylbenzoate;[3-fluoro-4-(5-octylpyrimidin-2-yl)phenyl] 4-decylbenzoate is sourced from PubChem (CID 158660178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).