(4-decyl-2-fluorophenyl) 4-(5-butylpyrimidin-2-yl)benzoate

C31H39FN2O2 — CID 54063656

IUPAC(4-decyl-2-fluorophenyl) 4-(5-butylpyrimidin-2-yl)benzoate
SMILESCCCCCCCCCCc1ccc(OC(=O)c2ccc(-c3ncc(CCCC)cn3)cc2)c(F)c1
InChIInChI=1S/C31H39FN2O2/c1-3-5-7-8-9-10-11-12-14-24-15-20-29(28(32)21-24)36-31(35)27-18-16-26(17-19-27)30-33-22-25(23-34-30)13-6-4-2/h15-23H,3-14H2,1-2H3
InChIKeyMBLUMUBHEZAHDR-UHFFFAOYSA-N
MW490.66 g/mol
LogP8.53
Rot. Bonds15

About (4-decyl-2-fluorophenyl) 4-(5-butylpyrimidin-2-yl)benzoate

(4-decyl-2-fluorophenyl) 4-(5-butylpyrimidin-2-yl)benzoate (PubChem CID 54063656) has the molecular formula C31H39FN2O2 and a molecular weight of 490.66 g/mol. Its IUPAC name is (4-decyl-2-fluorophenyl) 4-(5-butylpyrimidin-2-yl)benzoate.

Molecular Properties

Compound Name(4-decyl-2-fluorophenyl) 4-(5-butylpyrimidin-2-yl)benzoate
PubChem CID54063656
Molecular FormulaC31H39FN2O2
Molecular Weight490.66 g/mol
Exact Mass490.30
IUPAC Name(4-decyl-2-fluorophenyl) 4-(5-butylpyrimidin-2-yl)benzoate
SMILESCCCCCCCCCCc1ccc(OC(=O)c2ccc(-c3ncc(CCCC)cn3)cc2)c(F)c1
InChIInChI=1S/C31H39FN2O2/c1-3-5-7-8-9-10-11-12-14-24-15-20-29(28(32)21-24)36-31(35)27-18-16-26(17-19-27)30-33-22-25(23-34-30)13-6-4-2/h15-23H,3-14H2,1-2H3
InChIKeyMBLUMUBHEZAHDR-UHFFFAOYSA-N
XLogP8.53
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.66
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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-cyano-4-decylphenyl) 4-(5-octylpyrimidin-2-yl)benzoate
CID 54011730
(2-cyano-4-hexylphenyl) 4-(5-octylpyrimidin-2-yl)benzoate
CID 54281207
(2-fluoro-4-nonylphenyl) 4-(3-fluoro-4-heptoxyphenyl)benzoate
CID 57225673
(2-fluoro-4-pentylphenyl) 4-(3-fluoro-4-hexoxyphenyl)benzoate
CID 57135080
[2-fluoro-4-(5-pentylpyrimidin-2-yl)phenyl] pentanoate
CID 19008379
(4-butyl-2-fluorophenyl) 4-(5-propylpyrazin-2-yl)benzoate
CID 54081686
4-[4-(4-decylphenyl)benzoyl]oxy-3-fluorobenzoic acid
CID 139666010
(3-fluoro-4-propylphenyl) 4-(5-pentylpyrimidin-2-yl)benzoate
CID 54136465
[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

Frequently Asked Questions

What is the IUPAC name of (4-decyl-2-fluorophenyl) 4-(5-butylpyrimidin-2-yl)benzoate?
The IUPAC name of (4-decyl-2-fluorophenyl) 4-(5-butylpyrimidin-2-yl)benzoate (CID 54063656) is (4-decyl-2-fluorophenyl) 4-(5-butylpyrimidin-2-yl)benzoate.
What is the SMILES notation for (4-decyl-2-fluorophenyl) 4-(5-butylpyrimidin-2-yl)benzoate?
The canonical SMILES for (4-decyl-2-fluorophenyl) 4-(5-butylpyrimidin-2-yl)benzoate is CCCCCCCCCCc1ccc(OC(=O)c2ccc(-c3ncc(CCCC)cn3)cc2)c(F)c1.
What is the InChIKey of (4-decyl-2-fluorophenyl) 4-(5-butylpyrimidin-2-yl)benzoate?
The InChIKey is MBLUMUBHEZAHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39FN2O2/c1-3-5-7-8-9-10-11-12-14-24-15-20-29(28(32)21-24)36-31(35)27-18-16-26(17-19-27)30-33-22-25(23-34-30)13-6-4-2/h15-23H,3-14H2,1-2H3.
What are the key properties of (4-decyl-2-fluorophenyl) 4-(5-butylpyrimidin-2-yl)benzoate?
(4-decyl-2-fluorophenyl) 4-(5-butylpyrimidin-2-yl)benzoate has a molecular weight of 490.66 g/mol, XLogP of 8.53, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-decyl-2-fluorophenyl) 4-(5-butylpyrimidin-2-yl)benzoate is sourced from PubChem (CID 54063656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).