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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Related Compounds

(3-Methoxy-2-methylpropyl)benzene
CID 22336876
MeP2OcHPa
CID 14847948
3P2OcHPa
CID 14847950
4P3OcHPa
CID 14847958
MeP4OcHPa
CID 14847962
2P5OcHPa
CID 14847970
5PMeOcHPa
CID 14847994
FPMeOcHPa
CID 23391107
FP5OcHPa
CID 23391108
FP3OcHPa
CID 23391109
FP4OcHPa
CID 23391127
FP2OcHPa
CID 23391131

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).