1-[(1E)-5-phenylmethoxyocta-1,7-dienyl]-4-(trifluoromethyl)benzene

C22H23F3O — CID 101238624

IUPAC1-[(1E)-5-phenylmethoxyocta-1,7-dienyl]-4-(trifluoromethyl)benzene
SMILESC=CCC(CC/C=C/c1ccc(C(F)(F)F)cc1)OCc1ccccc1
InChIInChI=1S/C22H23F3O/c1-2-8-21(26-17-19-10-4-3-5-11-19)12-7-6-9-18-13-15-20(16-14-18)22(23,24)25/h2-6,9-11,13-16,21H,1,7-8,12,17H2/b9-6+
InChIKeyMUKDPTLFPBHFBR-RMKNXTFCSA-N
MW360.42 g/mol
LogP6.66
Rot. Bonds9

About 1-[(1E)-5-phenylmethoxyocta-1,7-dienyl]-4-(trifluoromethyl)benzene

1-[(1E)-5-phenylmethoxyocta-1,7-dienyl]-4-(trifluoromethyl)benzene (PubChem CID 101238624) has the molecular formula C22H23F3O and a molecular weight of 360.42 g/mol. Its IUPAC name is 1-[(1E)-5-phenylmethoxyocta-1,7-dienyl]-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[(1E)-5-phenylmethoxyocta-1,7-dienyl]-4-(trifluoromethyl)benzene
PubChem CID101238624
Molecular FormulaC22H23F3O
Molecular Weight360.42 g/mol
Exact Mass360.17
IUPAC Name1-[(1E)-5-phenylmethoxyocta-1,7-dienyl]-4-(trifluoromethyl)benzene
SMILESC=CCC(CC/C=C/c1ccc(C(F)(F)F)cc1)OCc1ccccc1
InChIInChI=1S/C22H23F3O/c1-2-8-21(26-17-19-10-4-3-5-11-19)12-7-6-9-18-13-15-20(16-14-18)22(23,24)25/h2-6,9-11,13-16,21H,1,7-8,12,17H2/b9-6+
InChIKeyMUKDPTLFPBHFBR-RMKNXTFCSA-N
XLogP6.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.42
LogP ≤ 56.66
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

octa-1,7-dien-4-yloxymethylbenzene
CID 90067703
1,1,1-trifluoropent-4-en-2-yloxymethylbenzene
CID 175434069
1-(3-phenylhexa-1,5-dienyl)-4-(trifluoromethyl)benzene
CID 71390384
triphenyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enyl]phosphanium
CID 73432533
(3R)-3-phenylmethoxyhept-6-en-1-ol
CID 70676356
[(3R)-3-pent-4-enoxyhex-5-enyl]benzene
CID 134882651
[(3R)-3-[(E)-pent-3-enoxy]hex-5-enyl]benzene
CID 101441106
1-fluoro-4-[(2S)-2-phenylmethoxypent-4-enoxy]benzene
CID 129387965
[(4R,6S)-6-(methoxymethoxy)hept-1-en-4-yl]oxymethylbenzene
CID 71496897
1-[(E)-hept-1-enyl]-4-[[4-(trifluoromethyl)phenyl]methoxy]benzene
CID 22991560
1-methyl-4-(2-phenylmethoxypent-4-enoxy)benzene
CID 21317630
(1R,2R)-1,2-diphenyl-2-[[4-(trifluoromethyl)phenyl]methoxy]ethanol
CID 12060228

Frequently Asked Questions

What is the IUPAC name of 1-[(1E)-5-phenylmethoxyocta-1,7-dienyl]-4-(trifluoromethyl)benzene?
The IUPAC name of 1-[(1E)-5-phenylmethoxyocta-1,7-dienyl]-4-(trifluoromethyl)benzene (CID 101238624) is 1-[(1E)-5-phenylmethoxyocta-1,7-dienyl]-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[(1E)-5-phenylmethoxyocta-1,7-dienyl]-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-[(1E)-5-phenylmethoxyocta-1,7-dienyl]-4-(trifluoromethyl)benzene is C=CCC(CC/C=C/c1ccc(C(F)(F)F)cc1)OCc1ccccc1.
What is the InChIKey of 1-[(1E)-5-phenylmethoxyocta-1,7-dienyl]-4-(trifluoromethyl)benzene?
The InChIKey is MUKDPTLFPBHFBR-RMKNXTFCSA-N. The full InChI is InChI=1S/C22H23F3O/c1-2-8-21(26-17-19-10-4-3-5-11-19)12-7-6-9-18-13-15-20(16-14-18)22(23,24)25/h2-6,9-11,13-16,21H,1,7-8,12,17H2/b9-6+.
What are the key properties of 1-[(1E)-5-phenylmethoxyocta-1,7-dienyl]-4-(trifluoromethyl)benzene?
1-[(1E)-5-phenylmethoxyocta-1,7-dienyl]-4-(trifluoromethyl)benzene has a molecular weight of 360.42 g/mol, XLogP of 6.66, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1E)-5-phenylmethoxyocta-1,7-dienyl]-4-(trifluoromethyl)benzene is sourced from PubChem (CID 101238624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).