1-but-3-enoxy-2,3-difluoro-4-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]cyclohexyl]benzene

C25H25F3O — CID 58140572

IUPAC1-but-3-enoxy-2,3-difluoro-4-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]cyclohexyl]benzene
SMILESC=CCCOc1ccc(C2CCC(C#Cc3ccc(C)cc3F)CC2)c(F)c1F
InChIInChI=1S/C25H25F3O/c1-3-4-15-29-23-14-13-21(24(27)25(23)28)19-10-6-18(7-11-19)8-12-20-9-5-17(2)16-22(20)26/h3,5,9,13-14,16,18-19H,1,4,6-7,10-11,15H2,2H3
InChIKeyMFUJKYPHJKGKSC-UHFFFAOYSA-N
MW398.47 g/mol
LogP6.69
Rot. Bonds5

About 1-but-3-enoxy-2,3-difluoro-4-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]cyclohexyl]benzene

1-but-3-enoxy-2,3-difluoro-4-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]cyclohexyl]benzene (PubChem CID 58140572) has the molecular formula C25H25F3O and a molecular weight of 398.47 g/mol. Its IUPAC name is 1-but-3-enoxy-2,3-difluoro-4-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]cyclohexyl]benzene.

Molecular Properties

Compound Name1-but-3-enoxy-2,3-difluoro-4-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]cyclohexyl]benzene
PubChem CID58140572
Molecular FormulaC25H25F3O
Molecular Weight398.47 g/mol
Exact Mass398.19
IUPAC Name1-but-3-enoxy-2,3-difluoro-4-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]cyclohexyl]benzene
SMILESC=CCCOc1ccc(C2CCC(C#Cc3ccc(C)cc3F)CC2)c(F)c1F
InChIInChI=1S/C25H25F3O/c1-3-4-15-29-23-14-13-21(24(27)25(23)28)19-10-6-18(7-11-19)8-12-20-9-5-17(2)16-22(20)26/h3,5,9,13-14,16,18-19H,1,4,6-7,10-11,15H2,2H3
InChIKeyMFUJKYPHJKGKSC-UHFFFAOYSA-N
XLogP6.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.47
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,3-difluoro-1-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]cyclohexyl]-4-pentoxybenzene
CID 58140566
1-but-3-enoxy-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;molecular hydrogen
CID 161461439
1-[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]-4-(4-ethoxycyclohexyl)-2,3-difluorobenzene
CID 89429493
2,3-difluoro-1-[4-(2-fluoro-4-methylphenyl)cyclohexyl]-4-heptoxybenzene
CID 58140715
1-butoxy-2,3-difluoro-4-[2-[4-(4-methylphenyl)cyclohexyl]ethynyl]benzene
CID 19983746
2,3-difluoro-1-[4-[2-(3-fluoro-4-methylphenyl)ethynyl]cyclohexyl]-4-pentoxybenzene
CID 58140593
1-but-3-enoxy-4-[4-[[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]methoxy]cyclohexyl]-2,3-difluorobenzene
CID 89429690
4-[[4-(4-but-3-enoxy-2,3-difluorophenyl)cyclohexyl]methoxy]-3-fluorophenol
CID 147479456
1-(4-ethenylcyclohexyl)-2,3-difluoro-4-propoxybenzene
CID 20621743
2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-undec-10-enoxybenzene
CID 145436427
5-(2,3-difluoro-4-prop-2-enoxyphenyl)-2-[(2-fluoro-4-methylphenoxy)methyl]oxane
CID 58141301
2,3-difluoro-1-pent-4-enoxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 69030502

Frequently Asked Questions

What is the IUPAC name of 1-but-3-enoxy-2,3-difluoro-4-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]cyclohexyl]benzene?
The IUPAC name of 1-but-3-enoxy-2,3-difluoro-4-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]cyclohexyl]benzene (CID 58140572) is 1-but-3-enoxy-2,3-difluoro-4-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]cyclohexyl]benzene.
What is the SMILES notation for 1-but-3-enoxy-2,3-difluoro-4-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]cyclohexyl]benzene?
The canonical SMILES for 1-but-3-enoxy-2,3-difluoro-4-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]cyclohexyl]benzene is C=CCCOc1ccc(C2CCC(C#Cc3ccc(C)cc3F)CC2)c(F)c1F.
What is the InChIKey of 1-but-3-enoxy-2,3-difluoro-4-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]cyclohexyl]benzene?
The InChIKey is MFUJKYPHJKGKSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3O/c1-3-4-15-29-23-14-13-21(24(27)25(23)28)19-10-6-18(7-11-19)8-12-20-9-5-17(2)16-22(20)26/h3,5,9,13-14,16,18-19H,1,4,6-7,10-11,15H2,2H3.
What are the key properties of 1-but-3-enoxy-2,3-difluoro-4-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]cyclohexyl]benzene?
1-but-3-enoxy-2,3-difluoro-4-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]cyclohexyl]benzene has a molecular weight of 398.47 g/mol, XLogP of 6.69, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enoxy-2,3-difluoro-4-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]cyclohexyl]benzene is sourced from PubChem (CID 58140572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).