1-ethoxy-2-fluoro-4-[2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]benzene

C25H30F2O — CID 138459500

IUPAC1-ethoxy-2-fluoro-4-[2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]benzene
SMILESC/C=C/CCC1CCC(c2ccc(-c3ccc(OCC)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C25H30F2O/c1-3-5-6-7-18-8-10-19(11-9-18)20-12-14-22(23(26)16-20)21-13-15-25(28-4-2)24(27)17-21/h3,5,12-19H,4,6-11H2,1-2H3/b5-3+
InChIKeyXTEIOXVMULITPG-HWKANZROSA-N
MW384.51 g/mol
LogP7.66
Rot. Bonds7

About 1-ethoxy-2-fluoro-4-[2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]benzene

1-ethoxy-2-fluoro-4-[2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]benzene (PubChem CID 138459500) has the molecular formula C25H30F2O and a molecular weight of 384.51 g/mol. Its IUPAC name is 1-ethoxy-2-fluoro-4-[2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]benzene.

Molecular Properties

Compound Name1-ethoxy-2-fluoro-4-[2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]benzene
PubChem CID138459500
Molecular FormulaC25H30F2O
Molecular Weight384.51 g/mol
Exact Mass384.23
IUPAC Name1-ethoxy-2-fluoro-4-[2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]benzene
SMILESC/C=C/CCC1CCC(c2ccc(-c3ccc(OCC)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C25H30F2O/c1-3-5-6-7-18-8-10-19(11-9-18)20-12-14-22(23(26)16-20)21-13-15-25(28-4-2)24(27)17-21/h3,5,12-19H,4,6-11H2,1-2H3/b5-3+
InChIKeyXTEIOXVMULITPG-HWKANZROSA-N
XLogP7.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.51
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]phenyl]-2-methylbenzene
CID 70950773
4-[4-[4-(4-but-3-enylcyclohexyl)phenyl]phenyl]-1-ethoxy-2-fluorobenzene
CID 138459506
4-[4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]phenyl]-1-ethoxy-2-fluorobenzene
CID 138459502
1-[4-[2,3-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 67730875
1-ethoxy-2,3-difluoro-4-[4-[3-fluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]phenyl]phenyl]benzene
CID 67738001
1-[[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]methoxy]-2,3-difluoro-4-(4-prop-1-enylphenyl)benzene
CID 77470533
5-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]oxane
CID 91577408
2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139869071
1-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]phenyl]-4-butoxy-2,3-difluorobenzene
CID 67730090
1-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-methoxybenzene
CID 67730159
2-[4-(3,5-difluoro-4-methoxyphenyl)-3-fluorophenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868607
2-fluoro-1-[3-fluoro-4-[(E)-pent-3-enyl]phenyl]-4-(4-propoxycyclohexyl)benzene
CID 139749323

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-2-fluoro-4-[2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]benzene?
The IUPAC name of 1-ethoxy-2-fluoro-4-[2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]benzene (CID 138459500) is 1-ethoxy-2-fluoro-4-[2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]benzene.
What is the SMILES notation for 1-ethoxy-2-fluoro-4-[2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]benzene?
The canonical SMILES for 1-ethoxy-2-fluoro-4-[2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]benzene is C/C=C/CCC1CCC(c2ccc(-c3ccc(OCC)c(F)c3)c(F)c2)CC1.
What is the InChIKey of 1-ethoxy-2-fluoro-4-[2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]benzene?
The InChIKey is XTEIOXVMULITPG-HWKANZROSA-N. The full InChI is InChI=1S/C25H30F2O/c1-3-5-6-7-18-8-10-19(11-9-18)20-12-14-22(23(26)16-20)21-13-15-25(28-4-2)24(27)17-21/h3,5,12-19H,4,6-11H2,1-2H3/b5-3+.
What are the key properties of 1-ethoxy-2-fluoro-4-[2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]benzene?
1-ethoxy-2-fluoro-4-[2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]benzene has a molecular weight of 384.51 g/mol, XLogP of 7.66, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-2-fluoro-4-[2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]benzene is sourced from PubChem (CID 138459500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).