5-[2-fluoro-4-[4-[(E)-2-(4-prop-2-enoxycyclohexyl)ethenyl]cyclohexyl]phenyl]-2-pentylpyridine

C33H44FNO — CID 20654489

IUPAC5-[2-fluoro-4-[4-[(E)-2-(4-prop-2-enoxycyclohexyl)ethenyl]cyclohexyl]phenyl]-2-pentylpyridine
SMILESC=CCOC1CCC(/C=C/C2CCC(c3ccc(-c4ccc(CCCCC)nc4)c(F)c3)CC2)CC1
InChIInChI=1S/C33H44FNO/c1-3-5-6-7-30-18-16-29(24-35-30)32-21-17-28(23-33(32)34)27-14-10-25(11-15-27)8-9-26-12-19-31(20-13-26)36-22-4-2/h4,8-9,16-18,21,23-27,31H,2-3,5-7,10-15,19-20,22H2,1H3/b9-8+
InChIKeyIWEZCMSPJHPFCW-CMDGGOBGSA-N
MW489.72 g/mol
LogP9.21
Rot. Bonds11

About 5-[2-fluoro-4-[4-[(E)-2-(4-prop-2-enoxycyclohexyl)ethenyl]cyclohexyl]phenyl]-2-pentylpyridine

5-[2-fluoro-4-[4-[(E)-2-(4-prop-2-enoxycyclohexyl)ethenyl]cyclohexyl]phenyl]-2-pentylpyridine (PubChem CID 20654489) has the molecular formula C33H44FNO and a molecular weight of 489.72 g/mol. Its IUPAC name is 5-[2-fluoro-4-[4-[(E)-2-(4-prop-2-enoxycyclohexyl)ethenyl]cyclohexyl]phenyl]-2-pentylpyridine.

Molecular Properties

Compound Name5-[2-fluoro-4-[4-[(E)-2-(4-prop-2-enoxycyclohexyl)ethenyl]cyclohexyl]phenyl]-2-pentylpyridine
PubChem CID20654489
Molecular FormulaC33H44FNO
Molecular Weight489.72 g/mol
Exact Mass489.34
IUPAC Name5-[2-fluoro-4-[4-[(E)-2-(4-prop-2-enoxycyclohexyl)ethenyl]cyclohexyl]phenyl]-2-pentylpyridine
SMILESC=CCOC1CCC(/C=C/C2CCC(c3ccc(-c4ccc(CCCCC)nc4)c(F)c3)CC2)CC1
InChIInChI=1S/C33H44FNO/c1-3-5-6-7-30-18-16-29(24-35-30)32-21-17-28(23-33(32)34)27-14-10-25(11-15-27)8-9-26-12-19-31(20-13-26)36-22-4-2/h4,8-9,16-18,21,23-27,31H,2-3,5-7,10-15,19-20,22H2,1H3/b9-8+
InChIKeyIWEZCMSPJHPFCW-CMDGGOBGSA-N
XLogP9.21
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.72
LogP ≤ 59.21
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'}

Analyze 5-[2-fluoro-4-[4-[(E)-2-(4-prop-2-enoxycyclohexyl)ethenyl]cyclohexyl]phenyl]-2-pentylpyridine with MolForge

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Launch Full Analysis

Related Compounds

1-[4-[4-(4-ethenylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-hexoxybenzene
CID 67730045
5-[2-fluoro-4-(4-hexylcyclohexyl)phenyl]-2-(trifluoromethyl)pyridine
CID 19765365
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-fluorophenyl]phenyl]-2,3-difluoro-4-heptoxybenzene
CID 67737499
2,3-difluoro-1-[4-[2-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]phenyl]phenyl]-4-heptoxybenzene
CID 67737524
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-octoxybenzene
CID 77345634
1-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-heptoxybenzene
CID 67730129
1-but-3-enyl-2-fluoro-4-[2-fluoro-4-(4-propoxycyclohexyl)phenyl]benzene
CID 139749448
2,3-difluoro-5-[2-fluoro-4-(4-hexylcyclohexyl)phenyl]pyridine
CID 67688098
5-[4-(4-butyl-2-fluorophenyl)phenyl]-2-heptylpyridine
CID 19859113
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-pentoxybenzene
CID 77345346
1-ethoxy-2-fluoro-4-[4-(4-prop-2-enoxycyclohexyl)phenyl]benzene
CID 138459505
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-prop-2-enoxybenzene
CID 77345350

Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-4-[4-[(E)-2-(4-prop-2-enoxycyclohexyl)ethenyl]cyclohexyl]phenyl]-2-pentylpyridine?
The IUPAC name of 5-[2-fluoro-4-[4-[(E)-2-(4-prop-2-enoxycyclohexyl)ethenyl]cyclohexyl]phenyl]-2-pentylpyridine (CID 20654489) is 5-[2-fluoro-4-[4-[(E)-2-(4-prop-2-enoxycyclohexyl)ethenyl]cyclohexyl]phenyl]-2-pentylpyridine.
What is the SMILES notation for 5-[2-fluoro-4-[4-[(E)-2-(4-prop-2-enoxycyclohexyl)ethenyl]cyclohexyl]phenyl]-2-pentylpyridine?
The canonical SMILES for 5-[2-fluoro-4-[4-[(E)-2-(4-prop-2-enoxycyclohexyl)ethenyl]cyclohexyl]phenyl]-2-pentylpyridine is C=CCOC1CCC(/C=C/C2CCC(c3ccc(-c4ccc(CCCCC)nc4)c(F)c3)CC2)CC1.
What is the InChIKey of 5-[2-fluoro-4-[4-[(E)-2-(4-prop-2-enoxycyclohexyl)ethenyl]cyclohexyl]phenyl]-2-pentylpyridine?
The InChIKey is IWEZCMSPJHPFCW-CMDGGOBGSA-N. The full InChI is InChI=1S/C33H44FNO/c1-3-5-6-7-30-18-16-29(24-35-30)32-21-17-28(23-33(32)34)27-14-10-25(11-15-27)8-9-26-12-19-31(20-13-26)36-22-4-2/h4,8-9,16-18,21,23-27,31H,2-3,5-7,10-15,19-20,22H2,1H3/b9-8+.
What are the key properties of 5-[2-fluoro-4-[4-[(E)-2-(4-prop-2-enoxycyclohexyl)ethenyl]cyclohexyl]phenyl]-2-pentylpyridine?
5-[2-fluoro-4-[4-[(E)-2-(4-prop-2-enoxycyclohexyl)ethenyl]cyclohexyl]phenyl]-2-pentylpyridine has a molecular weight of 489.72 g/mol, XLogP of 9.21, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-4-[4-[(E)-2-(4-prop-2-enoxycyclohexyl)ethenyl]cyclohexyl]phenyl]-2-pentylpyridine is sourced from PubChem (CID 20654489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).