1-ethoxy-2,3-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]benzene;1-ethoxy-2,3-difluoro-4-(4-pentylcyclohexyl)benzene

C38H54F4O2 — CID 160550252

IUPAC1-ethoxy-2,3-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]benzene;1-ethoxy-2,3-difluoro-4-(4-pentylcyclohexyl)benzene
SMILESC/C=C/CCC1CCC(c2ccc(OCC)c(F)c2F)CC1.CCCCCC1CCC(c2ccc(OCC)c(F)c2F)CC1
InChIInChI=1S/C19H28F2O.C19H26F2O/c2*1-3-5-6-7-14-8-10-15(11-9-14)16-12-13-17(22-4-2)19(21)18(16)20/h12-15H,3-11H2,1-2H3;3,5,12-15H,4,6-11H2,1-2H3/b;5-3+
InChIKeyQXYVOZOEOJMEIC-GWDXERMASA-N
MW618.84 g/mol
LogP12.21
Rot. Bonds13

About 1-ethoxy-2,3-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]benzene;1-ethoxy-2,3-difluoro-4-(4-pentylcyclohexyl)benzene

1-ethoxy-2,3-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]benzene;1-ethoxy-2,3-difluoro-4-(4-pentylcyclohexyl)benzene (PubChem CID 160550252) has the molecular formula C38H54F4O2 and a molecular weight of 618.84 g/mol. Its IUPAC name is 1-ethoxy-2,3-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]benzene;1-ethoxy-2,3-difluoro-4-(4-pentylcyclohexyl)benzene.

Molecular Properties

Compound Name1-ethoxy-2,3-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]benzene;1-ethoxy-2,3-difluoro-4-(4-pentylcyclohexyl)benzene
PubChem CID160550252
Molecular FormulaC38H54F4O2
Molecular Weight618.84 g/mol
Exact Mass618.41
IUPAC Name1-ethoxy-2,3-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]benzene;1-ethoxy-2,3-difluoro-4-(4-pentylcyclohexyl)benzene
SMILESC/C=C/CCC1CCC(c2ccc(OCC)c(F)c2F)CC1.CCCCCC1CCC(c2ccc(OCC)c(F)c2F)CC1
InChIInChI=1S/C19H28F2O.C19H26F2O/c2*1-3-5-6-7-14-8-10-15(11-9-14)16-12-13-17(22-4-2)19(21)18(16)20/h12-15H,3-11H2,1-2H3;3,5,12-15H,4,6-11H2,1-2H3/b;5-3+
InChIKeyQXYVOZOEOJMEIC-GWDXERMASA-N
XLogP12.21
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.84
LogP ≤ 512.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2,3-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 67730875
1-(4-butylcyclohexyl)-4-ethoxy-2,3-difluorobenzene
CID 53418384
1-[4-[2,3-difluoro-4-(4-pent-3-enylcyclohexyl)phenyl]phenyl]-2,3-difluoro-4-pentoxybenzene
CID 77343618
2,3-difluoro-1-octoxy-4-(4-octylcyclohexyl)benzene
CID 19103732
1-ethoxy-2,3-difluoro-4-[4-[1-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzene
CID 19103586
2,3-difluoro-1-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]-4-pentoxybenzene
CID 67896005
1-[4-[4-[2-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]ethyl]cyclohexyl]cyclohexyl]-4-ethoxy-2,3-difluorobenzene
CID 58453729
2,3-difluoro-1-methoxy-4-(4-pentylcyclohexyl)benzene
CID 53418387
2,3-difluoro-1-[4-(4-hexylcyclohexyl)cyclohexyl]-4-pentoxybenzene
CID 134358391
1-(2,2-difluoroethoxy)-2,3-difluoro-4-(4-pentylcyclohexyl)benzene
CID 162516345
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-octylcyclohexyl)phenyl]-2,3-difluoro-4-pentoxybenzene
CID 134358701

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-2,3-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]benzene;1-ethoxy-2,3-difluoro-4-(4-pentylcyclohexyl)benzene?
The IUPAC name of 1-ethoxy-2,3-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]benzene;1-ethoxy-2,3-difluoro-4-(4-pentylcyclohexyl)benzene (CID 160550252) is 1-ethoxy-2,3-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]benzene;1-ethoxy-2,3-difluoro-4-(4-pentylcyclohexyl)benzene.
What is the SMILES notation for 1-ethoxy-2,3-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]benzene;1-ethoxy-2,3-difluoro-4-(4-pentylcyclohexyl)benzene?
The canonical SMILES for 1-ethoxy-2,3-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]benzene;1-ethoxy-2,3-difluoro-4-(4-pentylcyclohexyl)benzene is C/C=C/CCC1CCC(c2ccc(OCC)c(F)c2F)CC1.CCCCCC1CCC(c2ccc(OCC)c(F)c2F)CC1.
What is the InChIKey of 1-ethoxy-2,3-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]benzene;1-ethoxy-2,3-difluoro-4-(4-pentylcyclohexyl)benzene?
The InChIKey is QXYVOZOEOJMEIC-GWDXERMASA-N. The full InChI is InChI=1S/C19H28F2O.C19H26F2O/c2*1-3-5-6-7-14-8-10-15(11-9-14)16-12-13-17(22-4-2)19(21)18(16)20/h12-15H,3-11H2,1-2H3;3,5,12-15H,4,6-11H2,1-2H3/b;5-3+.
What are the key properties of 1-ethoxy-2,3-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]benzene;1-ethoxy-2,3-difluoro-4-(4-pentylcyclohexyl)benzene?
1-ethoxy-2,3-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]benzene;1-ethoxy-2,3-difluoro-4-(4-pentylcyclohexyl)benzene has a molecular weight of 618.84 g/mol, XLogP of 12.21, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-2,3-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]benzene;1-ethoxy-2,3-difluoro-4-(4-pentylcyclohexyl)benzene is sourced from PubChem (CID 160550252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).