4-[4-(4-fluorophenyl)cyclohexyl]-1-(1-pentylsilinan-4-yl)but-3-yn-2-ol

C26H39FOSi — CID 54393636

IUPAC4-[4-(4-fluorophenyl)cyclohexyl]-1-(1-pentylsilinan-4-yl)but-3-yn-2-ol
SMILESCCCCC[SiH]1CCC(CC(O)C#CC2CCC(c3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C26H39FOSi/c1-2-3-4-17-29-18-15-22(16-19-29)20-26(28)14-7-21-5-8-23(9-6-21)24-10-12-25(27)13-11-24/h10-13,21-23,26,28-29H,2-6,8-9,15-20H2,1H3
InChIKeyVIJZBTAPIBRCKX-UHFFFAOYSA-N
MW414.68 g/mol
LogP6.68
Rot. Bonds7

About 4-[4-(4-fluorophenyl)cyclohexyl]-1-(1-pentylsilinan-4-yl)but-3-yn-2-ol

4-[4-(4-fluorophenyl)cyclohexyl]-1-(1-pentylsilinan-4-yl)but-3-yn-2-ol (PubChem CID 54393636) has the molecular formula C26H39FOSi and a molecular weight of 414.68 g/mol. Its IUPAC name is 4-[4-(4-fluorophenyl)cyclohexyl]-1-(1-pentylsilinan-4-yl)but-3-yn-2-ol.

Molecular Properties

Compound Name4-[4-(4-fluorophenyl)cyclohexyl]-1-(1-pentylsilinan-4-yl)but-3-yn-2-ol
PubChem CID54393636
Molecular FormulaC26H39FOSi
Molecular Weight414.68 g/mol
Exact Mass414.28
IUPAC Name4-[4-(4-fluorophenyl)cyclohexyl]-1-(1-pentylsilinan-4-yl)but-3-yn-2-ol
SMILESCCCCC[SiH]1CCC(CC(O)C#CC2CCC(c3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C26H39FOSi/c1-2-3-4-17-29-18-15-22(16-19-29)20-26(28)14-7-21-5-8-23(9-6-21)24-10-12-25(27)13-11-24/h10-13,21-23,26,28-29H,2-6,8-9,15-20H2,1H3
InChIKeyVIJZBTAPIBRCKX-UHFFFAOYSA-N
XLogP6.68
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.68
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluorophenyl)cyclohexyl]-1-(1-pentylsilinan-4-yl)but-3-yn-2-ol?
The IUPAC name of 4-[4-(4-fluorophenyl)cyclohexyl]-1-(1-pentylsilinan-4-yl)but-3-yn-2-ol (CID 54393636) is 4-[4-(4-fluorophenyl)cyclohexyl]-1-(1-pentylsilinan-4-yl)but-3-yn-2-ol.
What is the SMILES notation for 4-[4-(4-fluorophenyl)cyclohexyl]-1-(1-pentylsilinan-4-yl)but-3-yn-2-ol?
The canonical SMILES for 4-[4-(4-fluorophenyl)cyclohexyl]-1-(1-pentylsilinan-4-yl)but-3-yn-2-ol is CCCCC[SiH]1CCC(CC(O)C#CC2CCC(c3ccc(F)cc3)CC2)CC1.
What is the InChIKey of 4-[4-(4-fluorophenyl)cyclohexyl]-1-(1-pentylsilinan-4-yl)but-3-yn-2-ol?
The InChIKey is VIJZBTAPIBRCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39FOSi/c1-2-3-4-17-29-18-15-22(16-19-29)20-26(28)14-7-21-5-8-23(9-6-21)24-10-12-25(27)13-11-24/h10-13,21-23,26,28-29H,2-6,8-9,15-20H2,1H3.
What are the key properties of 4-[4-(4-fluorophenyl)cyclohexyl]-1-(1-pentylsilinan-4-yl)but-3-yn-2-ol?
4-[4-(4-fluorophenyl)cyclohexyl]-1-(1-pentylsilinan-4-yl)but-3-yn-2-ol has a molecular weight of 414.68 g/mol, XLogP of 6.68, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluorophenyl)cyclohexyl]-1-(1-pentylsilinan-4-yl)but-3-yn-2-ol is sourced from PubChem (CID 54393636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).