(Z)-2-fluoro-5-[4-[4-[4-(4-propylphenyl)butyl]cyclohexyl]cyclohexyl]pent-2-enenitrile

C30H44FN — CID 67590708

IUPAC(Z)-2-fluoro-5-[4-[4-[4-(4-propylphenyl)butyl]cyclohexyl]cyclohexyl]pent-2-enenitrile
SMILESCCCc1ccc(CCCCC2CCC(C3CCC(CC/C=C(\F)C#N)CC3)CC2)cc1
InChIInChI=1S/C30H44FN/c1-2-6-24-11-13-25(14-12-24)7-3-4-8-26-15-19-28(20-16-26)29-21-17-27(18-22-29)9-5-10-30(31)23-32/h10-14,26-29H,2-9,15-22H2,1H3/b30-10-
InChIKeyJWURGZGVIORYHG-TWUOJQIPSA-N
MW437.69 g/mol
LogP9.12
Rot. Bonds11

About (Z)-2-fluoro-5-[4-[4-[4-(4-propylphenyl)butyl]cyclohexyl]cyclohexyl]pent-2-enenitrile

(Z)-2-fluoro-5-[4-[4-[4-(4-propylphenyl)butyl]cyclohexyl]cyclohexyl]pent-2-enenitrile (PubChem CID 67590708) has the molecular formula C30H44FN and a molecular weight of 437.69 g/mol. Its IUPAC name is (Z)-2-fluoro-5-[4-[4-[4-(4-propylphenyl)butyl]cyclohexyl]cyclohexyl]pent-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-fluoro-5-[4-[4-[4-(4-propylphenyl)butyl]cyclohexyl]cyclohexyl]pent-2-enenitrile
PubChem CID67590708
Molecular FormulaC30H44FN
Molecular Weight437.69 g/mol
Exact Mass437.35
IUPAC Name(Z)-2-fluoro-5-[4-[4-[4-(4-propylphenyl)butyl]cyclohexyl]cyclohexyl]pent-2-enenitrile
SMILESCCCc1ccc(CCCCC2CCC(C3CCC(CC/C=C(\F)C#N)CC3)CC2)cc1
InChIInChI=1S/C30H44FN/c1-2-6-24-11-13-25(14-12-24)7-3-4-8-26-15-19-28(20-16-26)29-21-17-27(18-22-29)9-5-10-30(31)23-32/h10-14,26-29H,2-9,15-22H2,1H3/b30-10-
InChIKeyJWURGZGVIORYHG-TWUOJQIPSA-N
XLogP9.12
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.69
LogP ≤ 59.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-5-[4-[4-[4-(4-propylphenyl)cyclohexyl]butyl]cyclohexyl]pent-2-enenitrile
CID 54539025
5-[4-[2-(4-butylphenyl)ethyl]cyclohexyl]-2-fluoropent-2-enenitrile
CID 54245341
5-[4-[4-(3,4-difluorophenyl)butyl]cyclohexyl]-2-fluoropent-2-enenitrile
CID 54246631
2-fluoro-5-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]pent-2-enenitrile
CID 54300257
5-[4-[(E)-2-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]-2-fluoropent-2-enenitrile
CID 67589751
(4-hexylphenyl) 4-(4-cyano-4-fluorobut-3-enyl)cyclohexane-1-carboxylate
CID 54448925
(E)-5-[4-[4-[4-(4-butylphenyl)butyl]cyclohexyl]cyclohexyl]pent-2-enenitrile
CID 19612690
2-fluoro-7-[4-[4-[4-[4-(trifluoromethoxy)phenyl]butyl]cyclohexyl]cyclohexyl]hepta-2,4-dienenitrile
CID 54036468
(2E,4E)-7-[4-[4-[4-(4-butylphenyl)butyl]cyclohexyl]cyclohexyl]hepta-2,4-dienenitrile
CID 19613155
(Z)-5-[4-[2-(3,4-difluorophenyl)ethyl]cyclohexyl]-2-fluoropent-2-enenitrile
CID 67589613
5-[4-[(E)-2-[4-(4-ethylphenyl)cyclohexyl]ethenyl]cyclohexyl]-2-fluoropent-2-enenitrile
CID 67590277
1-[4-[4-(4-pentylcyclohexyl)cyclohexyl]but-1-enyl]-4-propylbenzene
CID 173321829

Frequently Asked Questions

What is the IUPAC name of (Z)-2-fluoro-5-[4-[4-[4-(4-propylphenyl)butyl]cyclohexyl]cyclohexyl]pent-2-enenitrile?
The IUPAC name of (Z)-2-fluoro-5-[4-[4-[4-(4-propylphenyl)butyl]cyclohexyl]cyclohexyl]pent-2-enenitrile (CID 67590708) is (Z)-2-fluoro-5-[4-[4-[4-(4-propylphenyl)butyl]cyclohexyl]cyclohexyl]pent-2-enenitrile.
What is the SMILES notation for (Z)-2-fluoro-5-[4-[4-[4-(4-propylphenyl)butyl]cyclohexyl]cyclohexyl]pent-2-enenitrile?
The canonical SMILES for (Z)-2-fluoro-5-[4-[4-[4-(4-propylphenyl)butyl]cyclohexyl]cyclohexyl]pent-2-enenitrile is CCCc1ccc(CCCCC2CCC(C3CCC(CC/C=C(\F)C#N)CC3)CC2)cc1.
What is the InChIKey of (Z)-2-fluoro-5-[4-[4-[4-(4-propylphenyl)butyl]cyclohexyl]cyclohexyl]pent-2-enenitrile?
The InChIKey is JWURGZGVIORYHG-TWUOJQIPSA-N. The full InChI is InChI=1S/C30H44FN/c1-2-6-24-11-13-25(14-12-24)7-3-4-8-26-15-19-28(20-16-26)29-21-17-27(18-22-29)9-5-10-30(31)23-32/h10-14,26-29H,2-9,15-22H2,1H3/b30-10-.
What are the key properties of (Z)-2-fluoro-5-[4-[4-[4-(4-propylphenyl)butyl]cyclohexyl]cyclohexyl]pent-2-enenitrile?
(Z)-2-fluoro-5-[4-[4-[4-(4-propylphenyl)butyl]cyclohexyl]cyclohexyl]pent-2-enenitrile has a molecular weight of 437.69 g/mol, XLogP of 9.12, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-fluoro-5-[4-[4-[4-(4-propylphenyl)butyl]cyclohexyl]cyclohexyl]pent-2-enenitrile is sourced from PubChem (CID 67590708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).