5-fluoro-5-[2-[4-(3-methoxypropyl)cyclohexyl]ethynyl]-2-phenylcyclohexa-1,3-diene

C24H29FO — CID 67804907

IUPAC5-fluoro-5-[2-[4-(3-methoxypropyl)cyclohexyl]ethynyl]-2-phenylcyclohexa-1,3-diene
SMILESCOCCCC1CCC(C#CC2(F)C=CC(c3ccccc3)=CC2)CC1
InChIInChI=1S/C24H29FO/c1-26-19-5-6-20-9-11-21(12-10-20)13-16-24(25)17-14-23(15-18-24)22-7-3-2-4-8-22/h2-4,7-8,14-15,17,20-21H,5-6,9-12,18-19H2,1H3
InChIKeyLYUUHUUXPXLLTG-UHFFFAOYSA-N
MW352.49 g/mol
LogP5.97
Rot. Bonds5

About 5-fluoro-5-[2-[4-(3-methoxypropyl)cyclohexyl]ethynyl]-2-phenylcyclohexa-1,3-diene

5-fluoro-5-[2-[4-(3-methoxypropyl)cyclohexyl]ethynyl]-2-phenylcyclohexa-1,3-diene (PubChem CID 67804907) has the molecular formula C24H29FO and a molecular weight of 352.49 g/mol. Its IUPAC name is 5-fluoro-5-[2-[4-(3-methoxypropyl)cyclohexyl]ethynyl]-2-phenylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-fluoro-5-[2-[4-(3-methoxypropyl)cyclohexyl]ethynyl]-2-phenylcyclohexa-1,3-diene
PubChem CID67804907
Molecular FormulaC24H29FO
Molecular Weight352.49 g/mol
Exact Mass352.22
IUPAC Name5-fluoro-5-[2-[4-(3-methoxypropyl)cyclohexyl]ethynyl]-2-phenylcyclohexa-1,3-diene
SMILESCOCCCC1CCC(C#CC2(F)C=CC(c3ccccc3)=CC2)CC1
InChIInChI=1S/C24H29FO/c1-26-19-5-6-20-9-11-21(12-10-20)13-16-24(25)17-14-23(15-18-24)22-7-3-2-4-8-22/h2-4,7-8,14-15,17,20-21H,5-6,9-12,18-19H2,1H3
InChIKeyLYUUHUUXPXLLTG-UHFFFAOYSA-N
XLogP5.97
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.49
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-5-[2-[4-(3-methoxypropyl)cyclohexyl]ethynyl]-2-phenylcyclohexa-1,3-diene?
The IUPAC name of 5-fluoro-5-[2-[4-(3-methoxypropyl)cyclohexyl]ethynyl]-2-phenylcyclohexa-1,3-diene (CID 67804907) is 5-fluoro-5-[2-[4-(3-methoxypropyl)cyclohexyl]ethynyl]-2-phenylcyclohexa-1,3-diene.
What is the SMILES notation for 5-fluoro-5-[2-[4-(3-methoxypropyl)cyclohexyl]ethynyl]-2-phenylcyclohexa-1,3-diene?
The canonical SMILES for 5-fluoro-5-[2-[4-(3-methoxypropyl)cyclohexyl]ethynyl]-2-phenylcyclohexa-1,3-diene is COCCCC1CCC(C#CC2(F)C=CC(c3ccccc3)=CC2)CC1.
What is the InChIKey of 5-fluoro-5-[2-[4-(3-methoxypropyl)cyclohexyl]ethynyl]-2-phenylcyclohexa-1,3-diene?
The InChIKey is LYUUHUUXPXLLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FO/c1-26-19-5-6-20-9-11-21(12-10-20)13-16-24(25)17-14-23(15-18-24)22-7-3-2-4-8-22/h2-4,7-8,14-15,17,20-21H,5-6,9-12,18-19H2,1H3.
What are the key properties of 5-fluoro-5-[2-[4-(3-methoxypropyl)cyclohexyl]ethynyl]-2-phenylcyclohexa-1,3-diene?
5-fluoro-5-[2-[4-(3-methoxypropyl)cyclohexyl]ethynyl]-2-phenylcyclohexa-1,3-diene has a molecular weight of 352.49 g/mol, XLogP of 5.97, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-5-[2-[4-(3-methoxypropyl)cyclohexyl]ethynyl]-2-phenylcyclohexa-1,3-diene is sourced from PubChem (CID 67804907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).