1-but-1-enoxy-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene

C25H36F2O — CID 123220405

IUPAC1-but-1-enoxy-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
SMILESCCC=COc1ccc(C2CCC(C3CCC(CCC)CC3)CC2)c(F)c1F
InChIInChI=1S/C25H36F2O/c1-3-5-17-28-23-16-15-22(24(26)25(23)27)21-13-11-20(12-14-21)19-9-7-18(6-4-2)8-10-19/h5,15-21H,3-4,6-14H2,1-2H3
InChIKeyBXNKDTJTUFQEKQ-UHFFFAOYSA-N
MW390.56 g/mol
LogP8.15
Rot. Bonds7

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

1-but-1-enoxy-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene (PubChem CID 123220405) has the molecular formula C25H36F2O and a molecular weight of 390.56 g/mol. Its IUPAC name is 1-but-1-enoxy-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene.

Molecular Properties

Compound Name1-but-1-enoxy-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
PubChem CID123220405
Molecular FormulaC25H36F2O
Molecular Weight390.56 g/mol
Exact Mass390.27
IUPAC Name1-but-1-enoxy-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
SMILESCCC=COc1ccc(C2CCC(C3CCC(CCC)CC3)CC2)c(F)c1F
InChIInChI=1S/C25H36F2O/c1-3-5-17-28-23-16-15-22(24(26)25(23)27)21-13-11-20(12-14-21)19-9-7-18(6-4-2)8-10-19/h5,15-21H,3-4,6-14H2,1-2H3
InChIKeyBXNKDTJTUFQEKQ-UHFFFAOYSA-N
XLogP8.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.56
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

1-but-1-enoxy-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 123313096
2,3-difluoro-1-pent-1-enoxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 123247924
2,3-difluoro-1-[(Z)-prop-1-enoxy]-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 134358464
1-but-1-enoxy-4-[4-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluorobenzene
CID 77345581
1-[2,3-difluoro-4-[(E)-prop-1-enoxy]phenyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 90161636
2,3-difluoro-1-prop-1-enoxy-4-[4-[4-(4-propylcyclohexyl)phenyl]cyclohexyl]benzene
CID 123809701
2,3-difluoro-1-prop-2-enoxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 134358467
1-ethoxy-2,3-difluoro-4-[4-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]cyclohexyl]benzene
CID 154607351
2,3-difluoro-1-pent-4-enoxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 69030502
1-ethoxy-2,3-difluoro-4-[4-[(E)-4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-enyl]cyclohexyl]benzene
CID 118886124
1-[2,3-difluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]phenyl]-2,3-difluoro-4-[(E)-prop-1-enoxy]benzene
CID 90161638
2,3-difluoro-1-methyl-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]benzene
CID 118965765

Frequently Asked Questions

What is the IUPAC name of 1-but-1-enoxy-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene?
The IUPAC name of 1-but-1-enoxy-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene (CID 123220405) is 1-but-1-enoxy-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene.
What is the SMILES notation for 1-but-1-enoxy-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene?
The canonical SMILES for 1-but-1-enoxy-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene is CCC=COc1ccc(C2CCC(C3CCC(CCC)CC3)CC2)c(F)c1F.
What is the InChIKey of 1-but-1-enoxy-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene?
The InChIKey is BXNKDTJTUFQEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36F2O/c1-3-5-17-28-23-16-15-22(24(26)25(23)27)21-13-11-20(12-14-21)19-9-7-18(6-4-2)8-10-19/h5,15-21H,3-4,6-14H2,1-2H3.
What are the key properties of 1-but-1-enoxy-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene?
1-but-1-enoxy-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene has a molecular weight of 390.56 g/mol, XLogP of 8.15, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-1-enoxy-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene is sourced from PubChem (CID 123220405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).