1-[(E)-hept-1-enyl]-4-[[4-(trifluoromethyl)phenyl]methoxy]benzene

C21H23F3O — CID 22991560

IUPAC1-[(E)-hept-1-enyl]-4-[[4-(trifluoromethyl)phenyl]methoxy]benzene
SMILESCCCCC/C=C/c1ccc(OCc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H23F3O/c1-2-3-4-5-6-7-17-10-14-20(15-11-17)25-16-18-8-12-19(13-9-18)21(22,23)24/h6-15H,2-5,16H2,1H3/b7-6+
InChIKeyJFFUDUSYPXZILZ-VOTSOKGWSA-N
MW348.41 g/mol
LogP6.88
Rot. Bonds8

About 1-[(E)-hept-1-enyl]-4-[[4-(trifluoromethyl)phenyl]methoxy]benzene

1-[(E)-hept-1-enyl]-4-[[4-(trifluoromethyl)phenyl]methoxy]benzene (PubChem CID 22991560) has the molecular formula C21H23F3O and a molecular weight of 348.41 g/mol. Its IUPAC name is 1-[(E)-hept-1-enyl]-4-[[4-(trifluoromethyl)phenyl]methoxy]benzene.

Molecular Properties

Compound Name1-[(E)-hept-1-enyl]-4-[[4-(trifluoromethyl)phenyl]methoxy]benzene
PubChem CID22991560
Molecular FormulaC21H23F3O
Molecular Weight348.41 g/mol
Exact Mass348.17
IUPAC Name1-[(E)-hept-1-enyl]-4-[[4-(trifluoromethyl)phenyl]methoxy]benzene
SMILESCCCCC/C=C/c1ccc(OCc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H23F3O/c1-2-3-4-5-6-7-17-10-14-20(15-11-17)25-16-18-8-12-19(13-9-18)21(22,23)24/h6-15H,2-5,16H2,1H3/b7-6+
InChIKeyJFFUDUSYPXZILZ-VOTSOKGWSA-N
XLogP6.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.41
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-heptyl-4-[[4-[(E)-pent-1-enyl]phenoxy]methyl]benzene
CID 22991613
1-decoxy-4-[2-(4-non-1-enylphenyl)ethyl]benzene
CID 54159128
1-[(E)-pent-1-enyl]-4-[(4-propylphenoxy)methyl]benzene
CID 70028075
1-ethenyl-4-[[4-(trifluoromethyl)phenoxy]methyl]benzene
CID 163602291
1-tert-butyl-4-[[4-(trifluoromethyl)phenoxy]methyl]benzene
CID 171509643
1-butoxy-4-(trifluoromethyl)benzene
CID 16731800
1-(4-pentylcyclohexyl)-4-[[4-(trifluoromethyl)phenoxy]methyl]benzene
CID 19021199
1-butoxy-4-(trifluoromethyl)benzene;ethane
CID 144593328
1-ethyl-4-[2-[4-(trifluoromethyl)phenyl]ethenyl]benzene
CID 76576198
1-tert-butyl-4-[[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]benzene
CID 69208043
1-hexoxy-4-[(E)-pent-1-enyl]benzene
CID 173201966
1-ethyl-4-(trifluoromethyl)benzene;hexane
CID 143348513

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-hept-1-enyl]-4-[[4-(trifluoromethyl)phenyl]methoxy]benzene?
The IUPAC name of 1-[(E)-hept-1-enyl]-4-[[4-(trifluoromethyl)phenyl]methoxy]benzene (CID 22991560) is 1-[(E)-hept-1-enyl]-4-[[4-(trifluoromethyl)phenyl]methoxy]benzene.
What is the SMILES notation for 1-[(E)-hept-1-enyl]-4-[[4-(trifluoromethyl)phenyl]methoxy]benzene?
The canonical SMILES for 1-[(E)-hept-1-enyl]-4-[[4-(trifluoromethyl)phenyl]methoxy]benzene is CCCCC/C=C/c1ccc(OCc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 1-[(E)-hept-1-enyl]-4-[[4-(trifluoromethyl)phenyl]methoxy]benzene?
The InChIKey is JFFUDUSYPXZILZ-VOTSOKGWSA-N. The full InChI is InChI=1S/C21H23F3O/c1-2-3-4-5-6-7-17-10-14-20(15-11-17)25-16-18-8-12-19(13-9-18)21(22,23)24/h6-15H,2-5,16H2,1H3/b7-6+.
What are the key properties of 1-[(E)-hept-1-enyl]-4-[[4-(trifluoromethyl)phenyl]methoxy]benzene?
1-[(E)-hept-1-enyl]-4-[[4-(trifluoromethyl)phenyl]methoxy]benzene has a molecular weight of 348.41 g/mol, XLogP of 6.88, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-hept-1-enyl]-4-[[4-(trifluoromethyl)phenyl]methoxy]benzene is sourced from PubChem (CID 22991560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).