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

C27H29F3N2O2 — CID 19021184

IUPAC[4-(5-nonylpyrimidin-2-yl)phenyl] 4-(trifluoromethyl)benzoate
SMILESCCCCCCCCCc1cnc(-c2ccc(OC(=O)c3ccc(C(F)(F)F)cc3)cc2)nc1
InChIInChI=1S/C27H29F3N2O2/c1-2-3-4-5-6-7-8-9-20-18-31-25(32-19-20)21-12-16-24(17-13-21)34-26(33)22-10-14-23(15-11-22)27(28,29)30/h10-19H,2-9H2,1H3
InChIKeyTYXUNADPTHGNAO-UHFFFAOYSA-N
MW470.54 g/mol
LogP7.67
Rot. Bonds11

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

[4-(5-nonylpyrimidin-2-yl)phenyl] 4-(trifluoromethyl)benzoate (PubChem CID 19021184) has the molecular formula C27H29F3N2O2 and a molecular weight of 470.54 g/mol. Its IUPAC name is [4-(5-nonylpyrimidin-2-yl)phenyl] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[4-(5-nonylpyrimidin-2-yl)phenyl] 4-(trifluoromethyl)benzoate
PubChem CID19021184
Molecular FormulaC27H29F3N2O2
Molecular Weight470.54 g/mol
Exact Mass470.22
IUPAC Name[4-(5-nonylpyrimidin-2-yl)phenyl] 4-(trifluoromethyl)benzoate
SMILESCCCCCCCCCc1cnc(-c2ccc(OC(=O)c3ccc(C(F)(F)F)cc3)cc2)nc1
InChIInChI=1S/C27H29F3N2O2/c1-2-3-4-5-6-7-8-9-20-18-31-25(32-19-20)21-12-16-24(17-13-21)34-26(33)22-10-14-23(15-11-22)27(28,29)30/h10-19H,2-9H2,1H3
InChIKeyTYXUNADPTHGNAO-UHFFFAOYSA-N
XLogP7.67
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.54
LogP ≤ 57.67
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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Frequently Asked Questions

What is the IUPAC name of [4-(5-nonylpyrimidin-2-yl)phenyl] 4-(trifluoromethyl)benzoate?
The IUPAC name of [4-(5-nonylpyrimidin-2-yl)phenyl] 4-(trifluoromethyl)benzoate (CID 19021184) is [4-(5-nonylpyrimidin-2-yl)phenyl] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [4-(5-nonylpyrimidin-2-yl)phenyl] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [4-(5-nonylpyrimidin-2-yl)phenyl] 4-(trifluoromethyl)benzoate is CCCCCCCCCc1cnc(-c2ccc(OC(=O)c3ccc(C(F)(F)F)cc3)cc2)nc1.
What is the InChIKey of [4-(5-nonylpyrimidin-2-yl)phenyl] 4-(trifluoromethyl)benzoate?
The InChIKey is TYXUNADPTHGNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N2O2/c1-2-3-4-5-6-7-8-9-20-18-31-25(32-19-20)21-12-16-24(17-13-21)34-26(33)22-10-14-23(15-11-22)27(28,29)30/h10-19H,2-9H2,1H3.
What are the key properties of [4-(5-nonylpyrimidin-2-yl)phenyl] 4-(trifluoromethyl)benzoate?
[4-(5-nonylpyrimidin-2-yl)phenyl] 4-(trifluoromethyl)benzoate has a molecular weight of 470.54 g/mol, XLogP of 7.67, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-nonylpyrimidin-2-yl)phenyl] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 19021184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).