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

C26H32F2O — CID 139749323

IUPAC2-fluoro-1-[3-fluoro-4-[(E)-pent-3-enyl]phenyl]-4-(4-propoxycyclohexyl)benzene
SMILESC/C=C/CCc1ccc(-c2ccc(C3CCC(OCCC)CC3)cc2F)cc1F
InChIInChI=1S/C26H32F2O/c1-3-5-6-7-20-8-9-22(18-25(20)27)24-15-12-21(17-26(24)28)19-10-13-23(14-11-19)29-16-4-2/h3,5,8-9,12,15,17-19,23H,4,6-7,10-11,13-14,16H2,1-2H3/b5-3+
InChIKeyNELPHRFWQVPNBJ-HWKANZROSA-N
MW398.54 g/mol
LogP7.59
Rot. Bonds8

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

2-fluoro-1-[3-fluoro-4-[(E)-pent-3-enyl]phenyl]-4-(4-propoxycyclohexyl)benzene (PubChem CID 139749323) has the molecular formula C26H32F2O and a molecular weight of 398.54 g/mol. Its IUPAC name is 2-fluoro-1-[3-fluoro-4-[(E)-pent-3-enyl]phenyl]-4-(4-propoxycyclohexyl)benzene.

Molecular Properties

Compound Name2-fluoro-1-[3-fluoro-4-[(E)-pent-3-enyl]phenyl]-4-(4-propoxycyclohexyl)benzene
PubChem CID139749323
Molecular FormulaC26H32F2O
Molecular Weight398.54 g/mol
Exact Mass398.24
IUPAC Name2-fluoro-1-[3-fluoro-4-[(E)-pent-3-enyl]phenyl]-4-(4-propoxycyclohexyl)benzene
SMILESC/C=C/CCc1ccc(-c2ccc(C3CCC(OCCC)CC3)cc2F)cc1F
InChIInChI=1S/C26H32F2O/c1-3-5-6-7-20-8-9-22(18-25(20)27)24-15-12-21(17-26(24)28)19-10-13-23(14-11-19)29-16-4-2/h3,5,8-9,12,15,17-19,23H,4,6-7,10-11,13-14,16H2,1-2H3/b5-3+
InChIKeyNELPHRFWQVPNBJ-HWKANZROSA-N
XLogP7.59
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 ≤ 57.59
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-but-3-enyl-2-fluoro-4-[2-fluoro-4-(4-propoxycyclohexyl)phenyl]benzene
CID 139749448
2-[[4-(4-but-3-enyl-3-fluorophenyl)-3-fluorophenoxy]-difluoromethyl]-5-[4-(4-butoxycyclohexyl)-2-fluorophenyl]-1,3-difluorobenzene
CID 59328690
2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]-1-[(E)-pent-3-enyl]benzene
CID 139749267
2-fluoro-4-(4-methylcyclohexyl)-1-[4-[(E)-pent-3-enyl]phenyl]benzene
CID 139749385
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-pent-3-enylbenzene
CID 77345418
4-but-3-enyl-2-fluoro-1-[4-(4-propoxycyclohexyl)phenyl]benzene
CID 139749386
1-ethoxy-2-fluoro-4-[2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]benzene
CID 138459500
1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]phenyl]-2-methylbenzene
CID 70950773
1-[(Z)-but-2-enyl]-2,3-difluoro-4-[4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]benzene
CID 143772631
1-(4-ethylphenyl)-2-fluoro-4-[4-[4-(4-methylcyclohexyl)oxybutoxy]cyclohexyl]benzene
CID 59265436
2-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-6-ethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867716
2-butyl-5-[4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-3-fluorophenyl]-1,3-dioxane
CID 67736227

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[3-fluoro-4-[(E)-pent-3-enyl]phenyl]-4-(4-propoxycyclohexyl)benzene?
The IUPAC name of 2-fluoro-1-[3-fluoro-4-[(E)-pent-3-enyl]phenyl]-4-(4-propoxycyclohexyl)benzene (CID 139749323) is 2-fluoro-1-[3-fluoro-4-[(E)-pent-3-enyl]phenyl]-4-(4-propoxycyclohexyl)benzene.
What is the SMILES notation for 2-fluoro-1-[3-fluoro-4-[(E)-pent-3-enyl]phenyl]-4-(4-propoxycyclohexyl)benzene?
The canonical SMILES for 2-fluoro-1-[3-fluoro-4-[(E)-pent-3-enyl]phenyl]-4-(4-propoxycyclohexyl)benzene is C/C=C/CCc1ccc(-c2ccc(C3CCC(OCCC)CC3)cc2F)cc1F.
What is the InChIKey of 2-fluoro-1-[3-fluoro-4-[(E)-pent-3-enyl]phenyl]-4-(4-propoxycyclohexyl)benzene?
The InChIKey is NELPHRFWQVPNBJ-HWKANZROSA-N. The full InChI is InChI=1S/C26H32F2O/c1-3-5-6-7-20-8-9-22(18-25(20)27)24-15-12-21(17-26(24)28)19-10-13-23(14-11-19)29-16-4-2/h3,5,8-9,12,15,17-19,23H,4,6-7,10-11,13-14,16H2,1-2H3/b5-3+.
What are the key properties of 2-fluoro-1-[3-fluoro-4-[(E)-pent-3-enyl]phenyl]-4-(4-propoxycyclohexyl)benzene?
2-fluoro-1-[3-fluoro-4-[(E)-pent-3-enyl]phenyl]-4-(4-propoxycyclohexyl)benzene has a molecular weight of 398.54 g/mol, XLogP of 7.59, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[3-fluoro-4-[(E)-pent-3-enyl]phenyl]-4-(4-propoxycyclohexyl)benzene is sourced from PubChem (CID 139749323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).