1-[4-(4-butylcyclohexyl)but-3-en-1-ynyl]-2-fluoro-4-propoxybenzene

C23H31FO — CID 54509539

IUPAC1-[4-(4-butylcyclohexyl)but-3-en-1-ynyl]-2-fluoro-4-propoxybenzene
SMILESCCCCC1CCC(C=CC#Cc2ccc(OCCC)cc2F)CC1
InChIInChI=1S/C23H31FO/c1-3-5-8-19-11-13-20(14-12-19)9-6-7-10-21-15-16-22(18-23(21)24)25-17-4-2/h6,9,15-16,18-20H,3-5,8,11-14,17H2,1-2H3
InChIKeyYIDFXZLUEKZRIJ-UHFFFAOYSA-N
MW342.50 g/mol
LogP6.52
Rot. Bonds7

About 1-[4-(4-butylcyclohexyl)but-3-en-1-ynyl]-2-fluoro-4-propoxybenzene

1-[4-(4-butylcyclohexyl)but-3-en-1-ynyl]-2-fluoro-4-propoxybenzene (PubChem CID 54509539) has the molecular formula C23H31FO and a molecular weight of 342.50 g/mol. Its IUPAC name is 1-[4-(4-butylcyclohexyl)but-3-en-1-ynyl]-2-fluoro-4-propoxybenzene.

Molecular Properties

Compound Name1-[4-(4-butylcyclohexyl)but-3-en-1-ynyl]-2-fluoro-4-propoxybenzene
PubChem CID54509539
Molecular FormulaC23H31FO
Molecular Weight342.50 g/mol
Exact Mass342.24
IUPAC Name1-[4-(4-butylcyclohexyl)but-3-en-1-ynyl]-2-fluoro-4-propoxybenzene
SMILESCCCCC1CCC(C=CC#Cc2ccc(OCCC)cc2F)CC1
InChIInChI=1S/C23H31FO/c1-3-5-8-19-11-13-20(14-12-19)9-6-7-10-21-15-16-22(18-23(21)24)25-17-4-2/h6,9,15-16,18-20H,3-5,8,11-14,17H2,1-2H3
InChIKeyYIDFXZLUEKZRIJ-UHFFFAOYSA-N
XLogP6.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.50
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]-2-fluoro-4-pentylbenzene
CID 18657028
1-(4-butylcyclohexyl)-4-[(E)-4-[4-(4-pentoxyphenyl)cyclohexyl]but-3-en-1-ynyl]benzene
CID 18657314
1-butoxy-4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]benzene
CID 54552723
1-butoxy-4-[6-(4-pentylcyclohexyl)hexa-1,5-dien-3-ynyl]benzene
CID 54202125
1-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]-4-(trifluoromethoxy)benzene
CID 18657404
1-[(E)-4-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexyl]but-3-en-1-ynyl]-4-ethylbenzene
CID 18657205
1-butyl-4-[6-(4-propoxycyclohexyl)hexa-1,5-dien-3-ynyl]cyclohexane
CID 54541006
2-fluoro-4-[3-(4-pentylcyclohexyl)propoxy]phenol
CID 54421133
2-fluoro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]benzonitrile
CID 18657439
1-methoxy-4-[(E)-4-(4-propylcyclohexyl)but-3-en-1-ynyl]benzene
CID 18657244
1-ethoxy-4-[(E)-4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzene
CID 18657203
1-fluoro-4-[(E)-4-(4-propylcyclohexyl)but-3-en-1-ynyl]benzene
CID 18657234

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-butylcyclohexyl)but-3-en-1-ynyl]-2-fluoro-4-propoxybenzene?
The IUPAC name of 1-[4-(4-butylcyclohexyl)but-3-en-1-ynyl]-2-fluoro-4-propoxybenzene (CID 54509539) is 1-[4-(4-butylcyclohexyl)but-3-en-1-ynyl]-2-fluoro-4-propoxybenzene.
What is the SMILES notation for 1-[4-(4-butylcyclohexyl)but-3-en-1-ynyl]-2-fluoro-4-propoxybenzene?
The canonical SMILES for 1-[4-(4-butylcyclohexyl)but-3-en-1-ynyl]-2-fluoro-4-propoxybenzene is CCCCC1CCC(C=CC#Cc2ccc(OCCC)cc2F)CC1.
What is the InChIKey of 1-[4-(4-butylcyclohexyl)but-3-en-1-ynyl]-2-fluoro-4-propoxybenzene?
The InChIKey is YIDFXZLUEKZRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FO/c1-3-5-8-19-11-13-20(14-12-19)9-6-7-10-21-15-16-22(18-23(21)24)25-17-4-2/h6,9,15-16,18-20H,3-5,8,11-14,17H2,1-2H3.
What are the key properties of 1-[4-(4-butylcyclohexyl)but-3-en-1-ynyl]-2-fluoro-4-propoxybenzene?
1-[4-(4-butylcyclohexyl)but-3-en-1-ynyl]-2-fluoro-4-propoxybenzene has a molecular weight of 342.50 g/mol, XLogP of 6.52, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-butylcyclohexyl)but-3-en-1-ynyl]-2-fluoro-4-propoxybenzene is sourced from PubChem (CID 54509539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).