[4-(5-nonylpyrimidin-2-yl)phenyl] 4-(1-fluorooctoxy)benzoate

C34H45FN2O3 — CID 139636310

IUPAC[4-(5-nonylpyrimidin-2-yl)phenyl] 4-(1-fluorooctoxy)benzoate
SMILESCCCCCCCCCc1cnc(-c2ccc(OC(=O)c3ccc(OC(F)CCCCCCC)cc3)cc2)nc1
InChIInChI=1S/C34H45FN2O3/c1-3-5-7-9-10-12-13-15-27-25-36-33(37-26-27)28-17-21-31(22-18-28)40-34(38)29-19-23-30(24-20-29)39-32(35)16-14-11-8-6-4-2/h17-26,32H,3-16H2,1-2H3
InChIKeyKERJATXYSWXQCA-UHFFFAOYSA-N
MW548.74 g/mol
LogP9.69
Rot. Bonds19

About [4-(5-nonylpyrimidin-2-yl)phenyl] 4-(1-fluorooctoxy)benzoate

[4-(5-nonylpyrimidin-2-yl)phenyl] 4-(1-fluorooctoxy)benzoate (PubChem CID 139636310) has the molecular formula C34H45FN2O3 and a molecular weight of 548.74 g/mol. Its IUPAC name is [4-(5-nonylpyrimidin-2-yl)phenyl] 4-(1-fluorooctoxy)benzoate.

Molecular Properties

Compound Name[4-(5-nonylpyrimidin-2-yl)phenyl] 4-(1-fluorooctoxy)benzoate
PubChem CID139636310
Molecular FormulaC34H45FN2O3
Molecular Weight548.74 g/mol
Exact Mass548.34
IUPAC Name[4-(5-nonylpyrimidin-2-yl)phenyl] 4-(1-fluorooctoxy)benzoate
SMILESCCCCCCCCCc1cnc(-c2ccc(OC(=O)c3ccc(OC(F)CCCCCCC)cc3)cc2)nc1
InChIInChI=1S/C34H45FN2O3/c1-3-5-7-9-10-12-13-15-27-25-36-33(37-26-27)28-17-21-31(22-18-28)40-34(38)29-19-23-30(24-20-29)39-32(35)16-14-11-8-6-4-2/h17-26,32H,3-16H2,1-2H3
InChIKeyKERJATXYSWXQCA-UHFFFAOYSA-N
XLogP9.69
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.74
LogP ≤ 59.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Pyrimidine, 5-hexyl-2-[4-(nonyloxy)phenyl]-
CID 3084983
3-[3-(2,4-Diamino-pyrimidin-5-ylmethyl)-4-methoxy-phenoxymethyl]-benzoic acid
CID 504028
Pyrimidine, 2-[4-(heptyloxy)phenyl]-5-hexyl-
CID 12238611
Phenol, 4-(4-(dimethoxymethyl)-2-pyrimidinyl)-, 1-benzoate
CID 1491164
4-[4-(Dimethoxymethyl)-2-pyrimidinyl]phenyl 4-fluorobenzenecarboxylate
CID 1491142
(4-Phenylmethoxyphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 9243420
5-Heptyl-2-[4-(nonyloxy)phenyl]pyrimidine
CID 604048
5-Heptyl-2-[4-(octyloxy)phenyl]pyrimidine
CID 604043
4-{[4''-(2-Aminopyrimidin-5-yl)-3''-fluorobiphenyl-2-yl]oxy}benzoic acid
CID 90320113
4-{[4''-(2-Aminopyrimidin-5-yl)-3''-fluorobiphenyl-2-yl]oxy)benzamide
CID 90329811
[3-[2-[2-(Dimethylamino)pyrimidin-5-yl]phenyl]piperidin-1-yl]-[4-(2,2,2-trifluoroethoxy)phenyl]methanone
CID 90659742
[3-[2-[2-(Dimethylamino)pyrimidin-5-yl]phenyl]piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 117902283

Frequently Asked Questions

What is the IUPAC name of [4-(5-nonylpyrimidin-2-yl)phenyl] 4-(1-fluorooctoxy)benzoate?
The IUPAC name of [4-(5-nonylpyrimidin-2-yl)phenyl] 4-(1-fluorooctoxy)benzoate (CID 139636310) is [4-(5-nonylpyrimidin-2-yl)phenyl] 4-(1-fluorooctoxy)benzoate.
What is the SMILES notation for [4-(5-nonylpyrimidin-2-yl)phenyl] 4-(1-fluorooctoxy)benzoate?
The canonical SMILES for [4-(5-nonylpyrimidin-2-yl)phenyl] 4-(1-fluorooctoxy)benzoate is CCCCCCCCCc1cnc(-c2ccc(OC(=O)c3ccc(OC(F)CCCCCCC)cc3)cc2)nc1.
What is the InChIKey of [4-(5-nonylpyrimidin-2-yl)phenyl] 4-(1-fluorooctoxy)benzoate?
The InChIKey is KERJATXYSWXQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45FN2O3/c1-3-5-7-9-10-12-13-15-27-25-36-33(37-26-27)28-17-21-31(22-18-28)40-34(38)29-19-23-30(24-20-29)39-32(35)16-14-11-8-6-4-2/h17-26,32H,3-16H2,1-2H3.
What are the key properties of [4-(5-nonylpyrimidin-2-yl)phenyl] 4-(1-fluorooctoxy)benzoate?
[4-(5-nonylpyrimidin-2-yl)phenyl] 4-(1-fluorooctoxy)benzoate has a molecular weight of 548.74 g/mol, XLogP of 9.69, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-nonylpyrimidin-2-yl)phenyl] 4-(1-fluorooctoxy)benzoate is sourced from PubChem (CID 139636310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).