(2-fluoro-4-nonylphenyl) 4-(5-nonylpyrimidin-2-yl)benzoate

C35H47FN2O2 — CID 54128487

IUPAC(2-fluoro-4-nonylphenyl) 4-(5-nonylpyrimidin-2-yl)benzoate
SMILESCCCCCCCCCc1cnc(-c2ccc(C(=O)Oc3ccc(CCCCCCCCC)cc3F)cc2)nc1
InChIInChI=1S/C35H47FN2O2/c1-3-5-7-9-11-13-15-17-28-19-24-33(32(36)25-28)40-35(39)31-22-20-30(21-23-31)34-37-26-29(27-38-34)18-16-14-12-10-8-6-4-2/h19-27H,3-18H2,1-2H3
InChIKeyNSQFOBDAXHOQMU-UHFFFAOYSA-N
MW546.77 g/mol
LogP10.09
Rot. Bonds19

About (2-fluoro-4-nonylphenyl) 4-(5-nonylpyrimidin-2-yl)benzoate

(2-fluoro-4-nonylphenyl) 4-(5-nonylpyrimidin-2-yl)benzoate (PubChem CID 54128487) has the molecular formula C35H47FN2O2 and a molecular weight of 546.77 g/mol. Its IUPAC name is (2-fluoro-4-nonylphenyl) 4-(5-nonylpyrimidin-2-yl)benzoate.

Molecular Properties

Compound Name(2-fluoro-4-nonylphenyl) 4-(5-nonylpyrimidin-2-yl)benzoate
PubChem CID54128487
Molecular FormulaC35H47FN2O2
Molecular Weight546.77 g/mol
Exact Mass546.36
IUPAC Name(2-fluoro-4-nonylphenyl) 4-(5-nonylpyrimidin-2-yl)benzoate
SMILESCCCCCCCCCc1cnc(-c2ccc(C(=O)Oc3ccc(CCCCCCCCC)cc3F)cc2)nc1
InChIInChI=1S/C35H47FN2O2/c1-3-5-7-9-11-13-15-17-28-19-24-33(32(36)25-28)40-35(39)31-22-20-30(21-23-31)34-37-26-29(27-38-34)18-16-14-12-10-8-6-4-2/h19-27H,3-18H2,1-2H3
InChIKeyNSQFOBDAXHOQMU-UHFFFAOYSA-N
XLogP10.09
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.77
LogP ≤ 510.09
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
(4-decyl-2-fluorophenyl) 4-(5-butylpyrimidin-2-yl)benzoate
CID 54063656
(2-cyano-4-hexylphenyl) 4-(5-octylpyrimidin-2-yl)benzoate
CID 54281207
(2-cyano-4-decylphenyl) 4-(5-octylpyrimidin-2-yl)benzoate
CID 54011730
(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-[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
[4-(5-propylpyrimidin-2-yl)phenyl] 3-fluoro-4-octoxybenzoate
CID 21247180

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-4-nonylphenyl) 4-(5-nonylpyrimidin-2-yl)benzoate?
The IUPAC name of (2-fluoro-4-nonylphenyl) 4-(5-nonylpyrimidin-2-yl)benzoate (CID 54128487) is (2-fluoro-4-nonylphenyl) 4-(5-nonylpyrimidin-2-yl)benzoate.
What is the SMILES notation for (2-fluoro-4-nonylphenyl) 4-(5-nonylpyrimidin-2-yl)benzoate?
The canonical SMILES for (2-fluoro-4-nonylphenyl) 4-(5-nonylpyrimidin-2-yl)benzoate is CCCCCCCCCc1cnc(-c2ccc(C(=O)Oc3ccc(CCCCCCCCC)cc3F)cc2)nc1.
What is the InChIKey of (2-fluoro-4-nonylphenyl) 4-(5-nonylpyrimidin-2-yl)benzoate?
The InChIKey is NSQFOBDAXHOQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47FN2O2/c1-3-5-7-9-11-13-15-17-28-19-24-33(32(36)25-28)40-35(39)31-22-20-30(21-23-31)34-37-26-29(27-38-34)18-16-14-12-10-8-6-4-2/h19-27H,3-18H2,1-2H3.
What are the key properties of (2-fluoro-4-nonylphenyl) 4-(5-nonylpyrimidin-2-yl)benzoate?
(2-fluoro-4-nonylphenyl) 4-(5-nonylpyrimidin-2-yl)benzoate has a molecular weight of 546.77 g/mol, XLogP of 10.09, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-4-nonylphenyl) 4-(5-nonylpyrimidin-2-yl)benzoate is sourced from PubChem (CID 54128487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).