2,3-difluoro-1-[(E)-prop-1-enoxy]-4-[2-[4-(4-propylcyclohexyl)phenyl]ethyl]benzene

C26H32F2O — CID 90161573

IUPAC2,3-difluoro-1-[(E)-prop-1-enoxy]-4-[2-[4-(4-propylcyclohexyl)phenyl]ethyl]benzene
SMILESC/C=C/Oc1ccc(CCc2ccc(C3CCC(CCC)CC3)cc2)c(F)c1F
InChIInChI=1S/C26H32F2O/c1-3-5-19-6-11-21(12-7-19)22-13-8-20(9-14-22)10-15-23-16-17-24(29-18-4-2)26(28)25(23)27/h4,8-9,13-14,16-19,21H,3,5-7,10-12,15H2,1-2H3/b18-4+
InChIKeyZMGOLGFIVHQISI-JJPRUIFNSA-N
MW398.54 g/mol
LogP7.74
Rot. Bonds8

About 2,3-difluoro-1-[(E)-prop-1-enoxy]-4-[2-[4-(4-propylcyclohexyl)phenyl]ethyl]benzene

2,3-difluoro-1-[(E)-prop-1-enoxy]-4-[2-[4-(4-propylcyclohexyl)phenyl]ethyl]benzene (PubChem CID 90161573) has the molecular formula C26H32F2O and a molecular weight of 398.54 g/mol. Its IUPAC name is 2,3-difluoro-1-[(E)-prop-1-enoxy]-4-[2-[4-(4-propylcyclohexyl)phenyl]ethyl]benzene.

Molecular Properties

Compound Name2,3-difluoro-1-[(E)-prop-1-enoxy]-4-[2-[4-(4-propylcyclohexyl)phenyl]ethyl]benzene
PubChem CID90161573
Molecular FormulaC26H32F2O
Molecular Weight398.54 g/mol
Exact Mass398.24
IUPAC Name2,3-difluoro-1-[(E)-prop-1-enoxy]-4-[2-[4-(4-propylcyclohexyl)phenyl]ethyl]benzene
SMILESC/C=C/Oc1ccc(CCc2ccc(C3CCC(CCC)CC3)cc2)c(F)c1F
InChIInChI=1S/C26H32F2O/c1-3-5-19-6-11-21(12-7-19)22-13-8-20(9-14-22)10-15-23-16-17-24(29-18-4-2)26(28)25(23)27/h4,8-9,13-14,16-19,21H,3,5-7,10-12,15H2,1-2H3/b18-4+
InChIKeyZMGOLGFIVHQISI-JJPRUIFNSA-N
XLogP7.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.54
LogP ≤ 57.74
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

2,3-difluoro-1-[(E)-prop-1-enoxy]-4-[4-[2-[4-(4-propylcyclohexyl)phenyl]ethyl]cyclohexyl]benzene
CID 90161651
2,3-difluoro-1-prop-1-enoxy-4-[4-[4-(4-propylcyclohexyl)phenyl]cyclohexyl]benzene
CID 123809701
2,3-difluoro-1-[(E)-prop-1-enoxy]-4-[2-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]benzene
CID 90161639
2,3-difluoro-1-[(E)-prop-1-enoxy]-4-[2-(4-propylphenyl)ethyl]benzene
CID 90161451
1-ethoxy-2,3-difluoro-4-[2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethyl]benzene
CID 154607279
2,3-difluoro-1-[(Z)-prop-1-enoxy]-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 134358464
2,3-difluoro-1-[4-(4-heptylcyclohexyl)phenyl]-4-[(Z)-prop-1-enoxy]benzene
CID 134358629
1-ethoxy-2,3-difluoro-4-[2-[4-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]cyclohexyl]ethyl]benzene
CID 154607414
1-[4-[4-(4-butylcyclohexyl)cyclohexyl]phenyl]-2,3-difluoro-4-prop-1-enoxybenzene
CID 123766856
1-[(E)-prop-1-enyl]-4-[2-[4-(4-propylcyclohexyl)phenyl]ethyl]benzene
CID 22991361
2,3-difluoro-1-[4-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexyl]-4-prop-1-enoxybenzene
CID 123196685
1-[2,3-difluoro-4-[(E)-prop-1-enoxy]phenyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 90161636

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[(E)-prop-1-enoxy]-4-[2-[4-(4-propylcyclohexyl)phenyl]ethyl]benzene?
The IUPAC name of 2,3-difluoro-1-[(E)-prop-1-enoxy]-4-[2-[4-(4-propylcyclohexyl)phenyl]ethyl]benzene (CID 90161573) is 2,3-difluoro-1-[(E)-prop-1-enoxy]-4-[2-[4-(4-propylcyclohexyl)phenyl]ethyl]benzene.
What is the SMILES notation for 2,3-difluoro-1-[(E)-prop-1-enoxy]-4-[2-[4-(4-propylcyclohexyl)phenyl]ethyl]benzene?
The canonical SMILES for 2,3-difluoro-1-[(E)-prop-1-enoxy]-4-[2-[4-(4-propylcyclohexyl)phenyl]ethyl]benzene is C/C=C/Oc1ccc(CCc2ccc(C3CCC(CCC)CC3)cc2)c(F)c1F.
What is the InChIKey of 2,3-difluoro-1-[(E)-prop-1-enoxy]-4-[2-[4-(4-propylcyclohexyl)phenyl]ethyl]benzene?
The InChIKey is ZMGOLGFIVHQISI-JJPRUIFNSA-N. The full InChI is InChI=1S/C26H32F2O/c1-3-5-19-6-11-21(12-7-19)22-13-8-20(9-14-22)10-15-23-16-17-24(29-18-4-2)26(28)25(23)27/h4,8-9,13-14,16-19,21H,3,5-7,10-12,15H2,1-2H3/b18-4+.
What are the key properties of 2,3-difluoro-1-[(E)-prop-1-enoxy]-4-[2-[4-(4-propylcyclohexyl)phenyl]ethyl]benzene?
2,3-difluoro-1-[(E)-prop-1-enoxy]-4-[2-[4-(4-propylcyclohexyl)phenyl]ethyl]benzene has a molecular weight of 398.54 g/mol, XLogP of 7.74, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-[(E)-prop-1-enoxy]-4-[2-[4-(4-propylcyclohexyl)phenyl]ethyl]benzene is sourced from PubChem (CID 90161573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).