2-pyridin-2-ylethyl 2-fluoro-4-(4-heptylphenyl)benzoate

C27H30FNO2 — CID 15952311

IUPAC2-pyridin-2-ylethyl 2-fluoro-4-(4-heptylphenyl)benzoate
SMILESCCCCCCCc1ccc(-c2ccc(C(=O)OCCc3ccccn3)c(F)c2)cc1
InChIInChI=1S/C27H30FNO2/c1-2-3-4-5-6-9-21-11-13-22(14-12-21)23-15-16-25(26(28)20-23)27(30)31-19-17-24-10-7-8-18-29-24/h7-8,10-16,18,20H,2-6,9,17,19H2,1H3
InChIKeyPRIFDOMOKOSDBZ-UHFFFAOYSA-N
MW419.54 g/mol
LogP6.80
Rot. Bonds11

About 2-pyridin-2-ylethyl 2-fluoro-4-(4-heptylphenyl)benzoate

2-pyridin-2-ylethyl 2-fluoro-4-(4-heptylphenyl)benzoate (PubChem CID 15952311) has the molecular formula C27H30FNO2 and a molecular weight of 419.54 g/mol. Its IUPAC name is 2-pyridin-2-ylethyl 2-fluoro-4-(4-heptylphenyl)benzoate.

Molecular Properties

Compound Name2-pyridin-2-ylethyl 2-fluoro-4-(4-heptylphenyl)benzoate
PubChem CID15952311
Molecular FormulaC27H30FNO2
Molecular Weight419.54 g/mol
Exact Mass419.23
IUPAC Name2-pyridin-2-ylethyl 2-fluoro-4-(4-heptylphenyl)benzoate
SMILESCCCCCCCc1ccc(-c2ccc(C(=O)OCCc3ccccn3)c(F)c2)cc1
InChIInChI=1S/C27H30FNO2/c1-2-3-4-5-6-9-21-11-13-22(14-12-21)23-15-16-25(26(28)20-23)27(30)31-19-17-24-10-7-8-18-29-24/h7-8,10-16,18,20H,2-6,9,17,19H2,1H3
InChIKeyPRIFDOMOKOSDBZ-UHFFFAOYSA-N
XLogP6.80
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.54
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-pyridin-2-ylethyl 2-fluoro-4-(4-heptylphenyl)benzoate?
The IUPAC name of 2-pyridin-2-ylethyl 2-fluoro-4-(4-heptylphenyl)benzoate (CID 15952311) is 2-pyridin-2-ylethyl 2-fluoro-4-(4-heptylphenyl)benzoate.
What is the SMILES notation for 2-pyridin-2-ylethyl 2-fluoro-4-(4-heptylphenyl)benzoate?
The canonical SMILES for 2-pyridin-2-ylethyl 2-fluoro-4-(4-heptylphenyl)benzoate is CCCCCCCc1ccc(-c2ccc(C(=O)OCCc3ccccn3)c(F)c2)cc1.
What is the InChIKey of 2-pyridin-2-ylethyl 2-fluoro-4-(4-heptylphenyl)benzoate?
The InChIKey is PRIFDOMOKOSDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FNO2/c1-2-3-4-5-6-9-21-11-13-22(14-12-21)23-15-16-25(26(28)20-23)27(30)31-19-17-24-10-7-8-18-29-24/h7-8,10-16,18,20H,2-6,9,17,19H2,1H3.
What are the key properties of 2-pyridin-2-ylethyl 2-fluoro-4-(4-heptylphenyl)benzoate?
2-pyridin-2-ylethyl 2-fluoro-4-(4-heptylphenyl)benzoate has a molecular weight of 419.54 g/mol, XLogP of 6.80, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-2-ylethyl 2-fluoro-4-(4-heptylphenyl)benzoate is sourced from PubChem (CID 15952311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).