2-(2-fluoro-4-prop-2-enylphenyl)-5-[4-(6-pentoxyhept-1-enyl)phenyl]pyridine

C32H38FNO — CID 70260863

IUPAC2-(2-fluoro-4-prop-2-enylphenyl)-5-[4-(6-pentoxyhept-1-enyl)phenyl]pyridine
SMILESC=CCc1ccc(-c2ccc(-c3ccc(C=CCCCC(C)OCCCCC)cc3)cn2)c(F)c1
InChIInChI=1S/C32H38FNO/c1-4-6-10-22-35-25(3)12-8-7-9-13-26-14-17-28(18-15-26)29-19-21-32(34-24-29)30-20-16-27(11-5-2)23-31(30)33/h5,9,13-21,23-25H,2,4,6-8,10-12,22H2,1,3H3
InChIKeyILIHOMDBFAVEPN-UHFFFAOYSA-N
MW471.66 g/mol
LogP9.06
Rot. Bonds14

About 2-(2-fluoro-4-prop-2-enylphenyl)-5-[4-(6-pentoxyhept-1-enyl)phenyl]pyridine

2-(2-fluoro-4-prop-2-enylphenyl)-5-[4-(6-pentoxyhept-1-enyl)phenyl]pyridine (PubChem CID 70260863) has the molecular formula C32H38FNO and a molecular weight of 471.66 g/mol. Its IUPAC name is 2-(2-fluoro-4-prop-2-enylphenyl)-5-[4-(6-pentoxyhept-1-enyl)phenyl]pyridine.

Molecular Properties

Compound Name2-(2-fluoro-4-prop-2-enylphenyl)-5-[4-(6-pentoxyhept-1-enyl)phenyl]pyridine
PubChem CID70260863
Molecular FormulaC32H38FNO
Molecular Weight471.66 g/mol
Exact Mass471.29
IUPAC Name2-(2-fluoro-4-prop-2-enylphenyl)-5-[4-(6-pentoxyhept-1-enyl)phenyl]pyridine
SMILESC=CCc1ccc(-c2ccc(-c3ccc(C=CCCCC(C)OCCCCC)cc3)cn2)c(F)c1
InChIInChI=1S/C32H38FNO/c1-4-6-10-22-35-25(3)12-8-7-9-13-26-14-17-28(18-15-26)29-19-21-32(34-24-29)30-20-16-27(11-5-2)23-31(30)33/h5,9,13-21,23-25H,2,4,6-8,10-12,22H2,1,3H3
InChIKeyILIHOMDBFAVEPN-UHFFFAOYSA-N
XLogP9.06
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.66
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-4-prop-2-enylphenyl)-5-[4-(6-pentoxyhept-1-enyl)phenyl]pyridine?
The IUPAC name of 2-(2-fluoro-4-prop-2-enylphenyl)-5-[4-(6-pentoxyhept-1-enyl)phenyl]pyridine (CID 70260863) is 2-(2-fluoro-4-prop-2-enylphenyl)-5-[4-(6-pentoxyhept-1-enyl)phenyl]pyridine.
What is the SMILES notation for 2-(2-fluoro-4-prop-2-enylphenyl)-5-[4-(6-pentoxyhept-1-enyl)phenyl]pyridine?
The canonical SMILES for 2-(2-fluoro-4-prop-2-enylphenyl)-5-[4-(6-pentoxyhept-1-enyl)phenyl]pyridine is C=CCc1ccc(-c2ccc(-c3ccc(C=CCCCC(C)OCCCCC)cc3)cn2)c(F)c1.
What is the InChIKey of 2-(2-fluoro-4-prop-2-enylphenyl)-5-[4-(6-pentoxyhept-1-enyl)phenyl]pyridine?
The InChIKey is ILIHOMDBFAVEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38FNO/c1-4-6-10-22-35-25(3)12-8-7-9-13-26-14-17-28(18-15-26)29-19-21-32(34-24-29)30-20-16-27(11-5-2)23-31(30)33/h5,9,13-21,23-25H,2,4,6-8,10-12,22H2,1,3H3.
What are the key properties of 2-(2-fluoro-4-prop-2-enylphenyl)-5-[4-(6-pentoxyhept-1-enyl)phenyl]pyridine?
2-(2-fluoro-4-prop-2-enylphenyl)-5-[4-(6-pentoxyhept-1-enyl)phenyl]pyridine has a molecular weight of 471.66 g/mol, XLogP of 9.06, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-4-prop-2-enylphenyl)-5-[4-(6-pentoxyhept-1-enyl)phenyl]pyridine is sourced from PubChem (CID 70260863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).