2,3-difluoro-1-(4-pent-4-enoxyphenyl)-4-[(2R)-3,3,3-trifluoro-2-(phosphorosomethyl)propoxy]benzene

C21H20F5O3P — CID 166583520

IUPAC2,3-difluoro-1-(4-pent-4-enoxyphenyl)-4-[(2R)-3,3,3-trifluoro-2-(phosphorosomethyl)propoxy]benzene
SMILESC=CCCCOc1ccc(-c2ccc(OC[C@@H](CP=O)C(F)(F)F)c(F)c2F)cc1
InChIInChI=1S/C21H20F5O3P/c1-2-3-4-11-28-16-7-5-14(6-8-16)17-9-10-18(20(23)19(17)22)29-12-15(13-30-27)21(24,25)26/h2,5-10,15H,1,3-4,11-13H2/t15-/m0/s1
InChIKeyFCFSAHFYKICNOP-HNNXBMFYSA-N
MW446.35 g/mol
LogP6.83
Rot. Bonds11

About 2,3-difluoro-1-(4-pent-4-enoxyphenyl)-4-[(2R)-3,3,3-trifluoro-2-(phosphorosomethyl)propoxy]benzene

2,3-difluoro-1-(4-pent-4-enoxyphenyl)-4-[(2R)-3,3,3-trifluoro-2-(phosphorosomethyl)propoxy]benzene (PubChem CID 166583520) has the molecular formula C21H20F5O3P and a molecular weight of 446.35 g/mol. Its IUPAC name is 2,3-difluoro-1-(4-pent-4-enoxyphenyl)-4-[(2R)-3,3,3-trifluoro-2-(phosphorosomethyl)propoxy]benzene.

Molecular Properties

Compound Name2,3-difluoro-1-(4-pent-4-enoxyphenyl)-4-[(2R)-3,3,3-trifluoro-2-(phosphorosomethyl)propoxy]benzene
PubChem CID166583520
Molecular FormulaC21H20F5O3P
Molecular Weight446.35 g/mol
Exact Mass446.11
IUPAC Name2,3-difluoro-1-(4-pent-4-enoxyphenyl)-4-[(2R)-3,3,3-trifluoro-2-(phosphorosomethyl)propoxy]benzene
SMILESC=CCCCOc1ccc(-c2ccc(OC[C@@H](CP=O)C(F)(F)F)c(F)c2F)cc1
InChIInChI=1S/C21H20F5O3P/c1-2-3-4-11-28-16-7-5-14(6-8-16)17-9-10-18(20(23)19(17)22)29-12-15(13-30-27)21(24,25)26/h2,5-10,15H,1,3-4,11-13H2/t15-/m0/s1
InChIKeyFCFSAHFYKICNOP-HNNXBMFYSA-N
XLogP6.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.35
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3-difluoro-1-methyl-4-[4-(4-pent-4-enoxyphenyl)phenyl]benzene
CID 69030505
4-[4-[4-[(2,3-difluoro-4-pent-4-enoxyphenyl)methoxy]phenyl]-2,3-difluorophenyl]phenol
CID 143908952
[4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]phenyl] 3-fluoro-4-pent-4-enoxybenzoate
CID 89430936
2,3-difluoro-1-hept-6-enoxy-4-[4-(4-heptylphenyl)phenyl]benzene
CID 102170800
1-[4-[(4-but-3-enoxy-3-fluorophenoxy)methyl]phenyl]-4-(4-butoxyphenyl)-2,3-difluorobenzene
CID 89430722
1-but-3-enoxy-4-[4-[2-[4-(4-ethoxyphenyl)-2,3-difluorophenyl]ethyl]phenyl]-2,3-difluorobenzene
CID 89429977
1-(4-but-3-enylphenyl)-2,3-difluoro-4-pentoxybenzene
CID 20621671
1-ethoxy-2-fluoro-4-[4-(4-pent-4-enoxyphenyl)phenyl]benzene
CID 69031311
1-but-3-enoxy-4-[[4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexyl]oxymethyl]-2,3-difluorobenzene
CID 89430912
4-(4-pent-4-enoxyphenyl)benzoic acid
CID 19419405
1-pent-4-enoxy-4-(3,3,3-trifluoroprop-1-en-2-yl)benzene
CID 176899798
1-ethoxy-2,3-difluoro-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]benzene
CID 19436318

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-(4-pent-4-enoxyphenyl)-4-[(2R)-3,3,3-trifluoro-2-(phosphorosomethyl)propoxy]benzene?
The IUPAC name of 2,3-difluoro-1-(4-pent-4-enoxyphenyl)-4-[(2R)-3,3,3-trifluoro-2-(phosphorosomethyl)propoxy]benzene (CID 166583520) is 2,3-difluoro-1-(4-pent-4-enoxyphenyl)-4-[(2R)-3,3,3-trifluoro-2-(phosphorosomethyl)propoxy]benzene.
What is the SMILES notation for 2,3-difluoro-1-(4-pent-4-enoxyphenyl)-4-[(2R)-3,3,3-trifluoro-2-(phosphorosomethyl)propoxy]benzene?
The canonical SMILES for 2,3-difluoro-1-(4-pent-4-enoxyphenyl)-4-[(2R)-3,3,3-trifluoro-2-(phosphorosomethyl)propoxy]benzene is C=CCCCOc1ccc(-c2ccc(OC[C@@H](CP=O)C(F)(F)F)c(F)c2F)cc1.
What is the InChIKey of 2,3-difluoro-1-(4-pent-4-enoxyphenyl)-4-[(2R)-3,3,3-trifluoro-2-(phosphorosomethyl)propoxy]benzene?
The InChIKey is FCFSAHFYKICNOP-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H20F5O3P/c1-2-3-4-11-28-16-7-5-14(6-8-16)17-9-10-18(20(23)19(17)22)29-12-15(13-30-27)21(24,25)26/h2,5-10,15H,1,3-4,11-13H2/t15-/m0/s1.
What are the key properties of 2,3-difluoro-1-(4-pent-4-enoxyphenyl)-4-[(2R)-3,3,3-trifluoro-2-(phosphorosomethyl)propoxy]benzene?
2,3-difluoro-1-(4-pent-4-enoxyphenyl)-4-[(2R)-3,3,3-trifluoro-2-(phosphorosomethyl)propoxy]benzene has a molecular weight of 446.35 g/mol, XLogP of 6.83, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-(4-pent-4-enoxyphenyl)-4-[(2R)-3,3,3-trifluoro-2-(phosphorosomethyl)propoxy]benzene is sourced from PubChem (CID 166583520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).