5-[4-[3-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]phenyl]-2-prop-2-enoxypyridine

C32H38FNO2 — CID 70260675

IUPAC5-[4-[3-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]phenyl]-2-prop-2-enoxypyridine
SMILESC=CCOc1ccc(-c2ccc(-c3ccc(/C=C/CCCC(C)OCCCCC)c(F)c3)cc2)cn1
InChIInChI=1S/C32H38FNO2/c1-4-6-10-22-35-25(3)11-8-7-9-12-28-17-18-29(23-31(28)33)26-13-15-27(16-14-26)30-19-20-32(34-24-30)36-21-5-2/h5,9,12-20,23-25H,2,4,6-8,10-11,21-22H2,1,3H3/b12-9+
InChIKeyQOVSTUNVMXIDBQ-FMIVXFBMSA-N
MW487.66 g/mol
LogP8.90
Rot. Bonds15

About 5-[4-[3-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]phenyl]-2-prop-2-enoxypyridine

5-[4-[3-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]phenyl]-2-prop-2-enoxypyridine (PubChem CID 70260675) has the molecular formula C32H38FNO2 and a molecular weight of 487.66 g/mol. Its IUPAC name is 5-[4-[3-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]phenyl]-2-prop-2-enoxypyridine.

Molecular Properties

Compound Name5-[4-[3-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]phenyl]-2-prop-2-enoxypyridine
PubChem CID70260675
Molecular FormulaC32H38FNO2
Molecular Weight487.66 g/mol
Exact Mass487.29
IUPAC Name5-[4-[3-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]phenyl]-2-prop-2-enoxypyridine
SMILESC=CCOc1ccc(-c2ccc(-c3ccc(/C=C/CCCC(C)OCCCCC)c(F)c3)cc2)cn1
InChIInChI=1S/C32H38FNO2/c1-4-6-10-22-35-25(3)11-8-7-9-12-28-17-18-29(23-31(28)33)26-13-15-27(16-14-26)30-19-20-32(34-24-30)36-21-5-2/h5,9,12-20,23-25H,2,4,6-8,10-11,21-22H2,1,3H3/b12-9+
InChIKeyQOVSTUNVMXIDBQ-FMIVXFBMSA-N
XLogP8.90
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.66
LogP ≤ 58.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-1-[(E)-6-pentoxyhept-1-enyl]-4-[4-(4-prop-2-enylphenyl)phenyl]benzene
CID 70265065
4-[6-[3-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-3-pyridinyl]phenol
CID 70260782
5-(3-fluoro-4-prop-2-enoxyphenyl)-2-(6-pentoxyhept-1-enyl)pyrimidine
CID 70263525
5-(3-fluoro-4-prop-2-enoxyphenyl)-2-[(E)-6-pentoxyhept-1-enyl]pyrimidine
CID 70263523
6-[3-fluoro-4-(6-pentoxyhept-1-enyl)phenyl]-2-prop-2-enylquinoxaline
CID 70265419
2-[3-fluoro-4-(6-pentoxyhept-1-enyl)phenyl]-6-prop-2-enoxyquinoxaline
CID 70263065
2-[3-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]pyrimidin-5-ol
CID 70264577
5-[2,3-difluoro-4-(6-pentoxyhept-1-enyl)phenyl]-2-prop-2-enoxypyrimidine
CID 70264376
2-(6-pentoxyhept-1-enyl)-5-(4-prop-2-enoxyphenyl)pyridine
CID 70264274
2-fluoro-4-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-1-(4-prop-2-enoxyphenyl)benzene
CID 70260699
3-[2-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-6-prop-2-enoxypyridazine
CID 70263112
2-[(E)-6-pentoxyhept-1-enyl]-5-(4-prop-2-enoxyphenyl)pyrimidine
CID 70263167

Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]phenyl]-2-prop-2-enoxypyridine?
The IUPAC name of 5-[4-[3-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]phenyl]-2-prop-2-enoxypyridine (CID 70260675) is 5-[4-[3-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]phenyl]-2-prop-2-enoxypyridine.
What is the SMILES notation for 5-[4-[3-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]phenyl]-2-prop-2-enoxypyridine?
The canonical SMILES for 5-[4-[3-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]phenyl]-2-prop-2-enoxypyridine is C=CCOc1ccc(-c2ccc(-c3ccc(/C=C/CCCC(C)OCCCCC)c(F)c3)cc2)cn1.
What is the InChIKey of 5-[4-[3-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]phenyl]-2-prop-2-enoxypyridine?
The InChIKey is QOVSTUNVMXIDBQ-FMIVXFBMSA-N. The full InChI is InChI=1S/C32H38FNO2/c1-4-6-10-22-35-25(3)11-8-7-9-12-28-17-18-29(23-31(28)33)26-13-15-27(16-14-26)30-19-20-32(34-24-30)36-21-5-2/h5,9,12-20,23-25H,2,4,6-8,10-11,21-22H2,1,3H3/b12-9+.
What are the key properties of 5-[4-[3-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]phenyl]-2-prop-2-enoxypyridine?
5-[4-[3-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]phenyl]-2-prop-2-enoxypyridine has a molecular weight of 487.66 g/mol, XLogP of 8.90, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]phenyl]-2-prop-2-enoxypyridine is sourced from PubChem (CID 70260675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).